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

• ChemBase ID: 127151
• Molecular Formular: C10H12N5Na2O8P
• Molecular Mass: 407.184281
• Monoisotopic Mass: 407.02188756
• SMILES: c1nc2c(n1C1C(C(C(O1)COP(=O)([O-])[O-])O)O)[nH]c(nc2=O)N.[Na+].[Na+]
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1[nH]c(N)nc2=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
• InChIKey: PVBRXXAAPNGWGE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: sodium 5'-guanylate; disodium 5'-guanylate; Disodium guanylate

Database IDs

• CAS Number: 5550-12-9
• PubChem SID: 162221473
• PubChem CID: 21712; 12898231
• Wikipedia Title: Disodium_guanylate

CALCULATED PROPERTIES

• Acid pKa: 1.2071996
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -4.75513
• LogD (pH = 7.4): -5.938243
• Log P: -3.664426
• Molar Refractivity: 72.8172 cm^3
• Polarizability: 28.867409 Å^3
• Polar Surface Area: 207.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false