sodium [({[(2S)-2-[(1R)-1-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl phosphonato]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase ID: 155408
• Molecular Formular: C10H13N5NaO14P3
• Molecular Mass: 543.146373
• Monoisotopic Mass: 542.95695429
• SMILES: c1nc2c(=O)[nH]c(nc2n1[C@@H](C=O)O[C@@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)O)C=O)N.[Na+]
• Canonical SMILES: O=C[C@@H](O[C@@H](n1cnc2c1nc(N)[nH]c2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)[O-].[Na+]
• InChI: InChI=1S/C10H14N5O14P3.Na/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)27-5(1-16)3-26-31(22,23)29-32(24,25)28-30(19,20)21;/h1-2,4-6H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);/q;+1/p-1/t5-,6-;/m1./s1
• InChIKey: XLIUTIYREXVACK-KGZKBUQUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [({[(2S)-2-[(1R)-1-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl phosphonato]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC Traditional name: sodium {[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl phosphonato]oxy(hydroxy)phosphoryl}oxyphosphonic acid
• Synonyms: Guanosine 5′-triphosphate-2′,3′-dialdehyde; Guanosine 5′-triphosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 103192-45-6
• MDL Number: MFCD00079331
• PubChem SID: 162249546; 24895334
• PubChem CID: 71312129

CALCULATED PROPERTIES

• Acid pKa: 0.79291064
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -10.030126
• LogD (pH = 7.4): -10.785403
• Log P: -3.3413749
• Molar Refractivity: 96.7241 cm^3
• Polarizability: 38.05388 Å^3
• Polar Surface Area: 291.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 85-90%
• Empirical Formula (Hill Notation): C10H14N5O14P3