Compound ID	CDAMM00040
Common name	2-amino-6-hydroxyaminopurine
IUPAC name	N-(2-amino-7H-purin-6-yl)hydroxylamine
Molecular formula	C₅H₆N₆O

Experimental data

Retention time	18.33
Adduct	[M+H]+
Actual mz	167.068
Theoretical mz	167.068
Error	1.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0412

Identifiers and class information

Inchi key	UJUHACUYECLPGK-UHFFFAOYSA-N
Smiles	C1=NC2=C(N1)C(=NC(=N2)N)NO
Superclass	Organoheterocyclic compounds
Class	Imidazopyrimidines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:78685
Pubchem Compound ID	101513
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	166.142
Computed dipole moment(dipole)	2.549
Total solvent accessible surface area (SASA)	338
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	245.572
Pie component of the SASA (PISA)	92.428
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	513.367
Number of hydrogen bond donors (donorHB)	5
Number of hydrogen bond acceptors (accptHB)	6.7
Free energy of solvation of dipole (dip^2/V)	0.0126597
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0443244
Globularity descriptor (glob)	0.917348
Predicted polarizability in cubic angstroms (QPpolrz)	13.347
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.508
Predicted octanol/gas partition coefficient (QPlogPoct)	15.419
Predicted water/gas partition coefficient (QPlogPw)	16.092
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.743
Predicted aqueous solubility (QPlogS)	-1.048
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.216
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.31
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.466
Predicted brain/blood partition coefficient (QPlogBB)	-1.563
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.934
Predicted skin permeability, log Kp (QPlogKp)	-5.432
PM3 calculated ionization potential (IP(ev))	8.289
PM3 calculated electron affinity (EA(eV))	0.26
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.813
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	46.577
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)	116.852
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA
P16455	MGMT	6-O-methylguanine-DNA methyltransferase	T24587	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T24587	DI0369	Sarcoma	[ICD-11: 2A60-2C35]	P16455	MGMT