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

• ChemBase ID: 102228
• Molecular Formular: C10H12N5Na2O8P
• Molecular Mass: 407.184281
• Monoisotopic Mass: 407.02188756
• SMILES: [Na+].[Na+].Nc1nc2c(ncn2C2OC(COP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1nc(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
• InChIKey: PVBRXXAAPNGWGE-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate; disodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: 5'-GMP-Na2; 5'-Guanylic acid disodium salt hexahydrate; GUANOSINE-5'-MONOPHOSPHATE DISODIUM SALT HEXAHYDRATE; Guanosine 5'-(disodiuM phosphate)

Database IDs

• CAS Number: 5550-12-9
• EC Number: 226-914-1
• PubChem SID: 162088705
• PubChem CID: 12898231

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

Safety Information

• Storage Condition: 0°C
• RTECS: MF9290000

Product Information

• Purity: 97%; 98-100%

DETAILS

MP Biomedicals - 02100702

Disodium Salt
White crystalline powder
Purity: 98-100%
We believethis is the best GMP available anywhere. Many dealers offer off-white powders with small amounts of contaminants and residual salt. Our material shows only one spot by both TLC and electrophoresis and is also evaluated by UVabsorption.