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

• ChemBase ID: 153344
• Molecular Formular: C10H13N5NaO11P2
• Molecular Mass: 464.174412
• Monoisotopic Mass: 463.9984488
• SMILES: c1nc2c(n1C(C=O)OC(COP(=O)(O)OP(=O)(O)O)C=O)[nH]c(nc2=O)N.[Na]
• Canonical SMILES: O=CC(OC(n1cnc2c1[nH]c(N)nc2=O)C=O)COP(=O)(OP(=O)(O)O)O.[Na]
• InChI: InChI=1S/C10H13N5O11P2.Na/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)25-5(1-16)3-24-28(22,23)26-27(19,20)21;/h1-2,4-6H,3H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)
• InChIKey: XNQWNQWHPHPRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103192-43-4
• MDL Number: MFCD00057033
• PubChem SID: 24895330; 162247483
• PubChem CID: 16219446

CALCULATED PROPERTIES

• Acid pKa: 1.7043115
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -6.840547
• LogD (pH = 7.4): -7.565664
• Log P: -3.409744
• Molar Refractivity: 86.5395 cm^3
• Polarizability: 33.533855 Å^3
• Polar Surface Area: 241.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 90-95%
• Empirical Formula (Hill Notation): C10H13N5O11P2