{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 102500
• Molecular Formular: C10H14N5O8P
• Molecular Mass: 363.220621
• Monoisotopic Mass: 363.05799906
• SMILES: 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
• InChI: InChI=1S/C10H14N5O8P/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)
• InChIKey: RQFCJASXJCIDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: guanosine-5'-monophosphate
• Synonyms: GMP; GUANOSINE-5'-MONOPHOSPHATE FREE ACID

Database IDs

• CAS Number: 85-32-5
• EC Number: 201-598-8
• PubChem SID: 162090533
• PubChem CID: 761

CALCULATED PROPERTIES

• Acid pKa: 1.0546672
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -5.2467523
• LogD (pH = 7.4): -6.360609
• Log P: -2.9361746
• Molar Refractivity: 75.493996 cm^3
• Polarizability: 28.927122 Å^3
• Polar Surface Area: 201.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: MF9283000

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02101908

Free Acid
White crystalline powder
Purity: 98-100%