disodium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 294837
• Molecular Formular: C10H12N5Na2O8P
• Molecular Mass: 407.184281
• Monoisotopic Mass: 407.02188756
• SMILES: O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O.[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(N)[nH]c2=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5-,6-,9-;;/m1../s1
• InChIKey: PVBRXXAAPNGWGE-LGVAUZIVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium guanosine 5' monophosphate
• Synonyms: 5'-Guanylic acid disodium salt

Database IDs

• CAS Number: 5550-12-9
• MDL Number: MFCD00151239
• PubChem SID: 180680368
• PubChem CID: 21712

CALCULATED PROPERTIES

• Acid pKa: 1.0546672
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -5.2467523
• LogD (pH = 7.4): -6.360609
• Log P: -2.9361746
• Molar Refractivity: 73.2506 cm^3
• Polarizability: 28.688873 Å^3
• Polar Surface Area: 207.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%