dCMP



Compound IDCDAMM00778
Common namedCMP
IUPAC name[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular formulaC9H14N3O7P

Experimental data

Retention time0.27
Adduct[M+NH4]+
Actual mz325.09
Theoretical mz325.091
Error1.92
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5539

Identifiers and class information

Inchi keyNCMVOABPESMRCP-SHYZEUOFSA-N
SmilesO=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)C(O)C2
SuperclassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)2
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)307.199
Computed dipole moment(dipole)6.399
Total solvent accessible surface area (SASA)523.254
Hydrophobic component of SASA (FOSA)102.548
Hydrophilic component of SASA (FISA)350.269
Pie component of the SASA (PISA)65.622
Weakly polar component of the SASA (WPSA)4.815
Total solvent accesible volume (volume)870.492
Number of hydrogen bond donors (donorHB)5
Number of hydrogen bond acceptors (accptHB)12.4
Free energy of solvation of dipole (dip^2/V)0.0470447
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0529901
Globularity descriptor (glob)0.842615
Predicted polarizability in cubic angstroms (QPpolrz)24.815
Predicted hexadecane/gas partition coefficient (QPlogPC16)10.297
Predicted octanol/gas partition coefficient (QPlogPoct)23.2
Predicted water/gas partition coefficient (QPlogPw)21.802
Predicted octanol/water partition coefficient (QPlogPo/w)-1.511
Predicted aqueous solubility (QPlogS)-1.81
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.43
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.777
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)0.303
Predicted brain/blood partition coefficient (QPlogBB)-3.136
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)0.134
Predicted skin permeability, log Kp (QPlogKp)-7.072
PM3 calculated ionization potential (IP(ev))9.059
PM3 calculated electron affinity (EA(eV))-0.02
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-1.417
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)8.817
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)168.735
Number of nitrogen and oxygen atoms (#NandO)10
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P04818TYMSThymidylate synthase (by homology)T98397SwissTargetPrediction and SEA
P00915CA1Carbonic anhydrase IT13201SwissTargetPrediction
P00918CA2Carbonic anhydrase IIT20401SwissTargetPrediction
Q9ULX7CA14Carbonic anhydrase XIVT31992SwissTargetPrediction
P04183TK1Thymidine kinase, cytosolicT30081SEA
P06746POLBDNA polymerase beta (by homology)T06958SwissTargetPrediction and SEA
P08253MMP2Matrix metalloproteinase 2T68251SwissTargetPrediction
P09467FBP1Fructose-1,6-bisphosphataseT83391SwissTargetPrediction
P12931SRCTyrosine-protein kinase SRCT85943SwissTargetPrediction
P11142HSPA8Heat shock cognate 71 kDa proteinT12817SwissTargetPrediction
P11021HSPA578 kDa glucose-regulated proteinT77594SwissTargetPrediction
P47900P2RY1Purinergic receptor P2Y1T67818SwissTargetPrediction and SEA
P41231P2RY2Purinergic receptor P2Y2T93515SwissTargetPrediction and SEA
Q15077P2RY6Pyrimidinergic receptor P2Y6T90782SwissTargetPrediction and SEA
P63000RAC1Ras-related C3 botulinum toxin substrate 1T88752SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
P23919DTYMKThymidylate kinaseT94400SEA
P11172UMPSUridine 5'-monophosphate synthaseT15851SEA
O94759TRPM2Transient receptor potential cation channel subfamily M member 2T78205SEA
O00142TK2Thymidine kinase, mitochondrialT22976SEA
Q15391P2RY14Purinergic receptor P2Y14T16555SEA
P49789FHITBis(5'-adenosyl)-triphosphataseT59720SwissTargetPrediction
Q05823RNASELRNase LT25200SEA
P47897QARSGlutaminyl-tRNA synthetaseT67416SwissTargetPrediction
P51575P2RX1P2X purinoceptor 1T69091SEA
P28340POLD1DNA polymerase delta subunit 1T02258SwissTargetPrediction
P28340POLD1DNA polymerase delta subunit 1T02258SEA
Q99571P2RX4P2X purinoceptor 4T60330SEA
P11717IGF2RInsulin-like growth factor II receptorT59550SEA
O95749GGPS1GeranyltranstransferaseT86528SwissTargetPrediction
Q13304GPR17Uracil nucleotide/cysteinyl leukotriene receptorT33902SEA
Q9Y4W7PARGPoly(ADP-ribose) glycohydrolaseT66935SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T98397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P04818TYMS
T98397DI0395Stomach cancer[ICD-11: 2B72]P04818TYMS
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T30081DI0012Acute myeloid leukaemia[ICD-11: 2A60]P04183TK1
T30081DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P04183TK1
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T85943DI0062Breast cancer[ICD-11: 2C60-2C6Y]P12931SRC
T85943DI0220Ischemia[ICD-11: 8B10-8B11]P12931SRC
T85943DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P12931SRC
T85943DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P12931SRC
T77594DI0252Melanoma[ICD-11: 2C30]P11021HSPA5
T77594DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P11021HSPA5
T93515DI0436Visual system disease[ICD-11: 9E1Z]P41231P2RY2
T90782DI0025Alzheimer disease[ICD-11: 8A20]Q15077P2RY6
T88752DI0025Alzheimer disease[ICD-11: 8A20]P63000RAC1
T22976DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00142TK2
T59720DI0293Nausea/vomiting[ICD-11: MD90]P49789FHIT
T67416DI0280Muscular dystrophy[ICD-11: 8C70]P47897QARS
T02258DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28340POLD1
T02258DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P28340POLD1
T59550DI0146Fibrosis[ICD-11: GA14-GC01]P11717IGF2R
T59550DI0368Sarcoidosis[ICD-11: 4B20]P11717IGF2R
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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