{[amino(hydroxy)phosphoryl]oxy}({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine

• ChemBase ID: 131348
• Molecular Formular: C10H19N7O10P2
• Molecular Mass: 459.246282
• Monoisotopic Mass: 459.0668631
• SMILES: c1nc2c(n1C1C(C(C(O1)COP(=O)(O)OP(=O)(N)O)O)O)[nH]c(nc2=O)N.N
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(O)N)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O.N
• InChI: InChI=1S/C10H16N6O10P2.H3N/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19);1H3
• InChIKey: JNMRYRNICUUODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[amino(hydroxy)phosphoryl]oxy}({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
• IUPAC Traditional name: [amino(hydroxy)phosphoryl]oxy[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
• Synonyms: Guanosine 5′-diphosphoramidate; Guanylyl 5′-phosphoramidate ammonium salt

Database IDs

• CAS Number: 113728-12-4
• MDL Number: MFCD00058137
• PubChem SID: 162225626
• PubChem CID: 71308424

CALCULATED PROPERTIES

• Acid pKa: 0.45272368
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -7.0172296
• LogD (pH = 7.4): -8.103112
• Log P: -5.199601
• Molar Refractivity: 87.4689 cm^3
• Polarizability: 34.491673 Å^3
• Polar Surface Area: 254.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C