{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid amine

• ChemBase ID: 126905
• Molecular Formular: C10H17N6O7P
• Molecular Mass: 364.251741
• Monoisotopic Mass: 364.08963354
• SMILES: C1C(C(OC1n1cnc2c1[nH]c(nc2=O)N)COP(=O)(O)O)O.N
• Canonical SMILES: OC1CC(OC1COP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O.N
• InChI: InChI=1S/C10H14N5O7P.H3N/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);1H3
• InChIKey: JUOREOKPMJLFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid amine
• IUPAC Traditional name: amine deoxyguanosine monophosphate
• Synonyms: Deoxyguanosine monophosphate

Database IDs

• CAS Number: 902-04-5
• PubChem SID: 162221231
• PubChem CID: 161075; 57504129
• Wikipedia Title: Deoxyguanosine_monophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.2148747
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -3.8533108
• LogD (pH = 7.4): -5.030878
• Log P: -2.7667742
• Molar Refractivity: 73.5499 cm^3
• Polarizability: 28.379108 Å^3
• Polar Surface Area: 181.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true