tetrasodium 2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl phosphate 5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate

• ChemBase ID: 102501
• Molecular Formular: C20H24N10Na4O16P2
• Molecular Mass: 814.368562
• Monoisotopic Mass: 814.04377512
• SMILES: [Na+].[Na+].[Na+].[Na+].Nc1nc2c(ncn2C2OC(CO)C(OP(=O)([O-])[O-])C2O)c(=O)[nH]1.Nc1nc2c(ncn2C2OC(CO)C(O)C2OP(=O)([O-])[O-])c(=O)[nH]1
• Canonical SMILES: OCC1OC(C(C1OP(=O)([O-])[O-])O)n1cnc2c1nc(N)[nH]c2=O.OCC1OC(C(C1O)OP(=O)([O-])[O-])n1cnc2c1nc(N)[nH]c2=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C10H14N5O8P.4Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21;11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9;;;;/h2*2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;;;/q;;4*+1/p-4
• InChIKey: UWIWDABPGFPYJH-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl phosphate 5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• IUPAC Traditional name: tetrapotassium 2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl phosphate 5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• Synonyms: 2'(3')-GMP; GUANOSINE-2'(3')-MONOPHOSPHATE

Database IDs

• CAS Number: 6027-83-4
• EC Number: 227-896-8
• PubChem SID: 162088446
• PubChem CID: 44134753

CALCULATED PROPERTIES

• Acid pKa: 0.78331023
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -5.32221
• LogD (pH = 7.4): -6.6683035
• Log P: -2.7881546
• Molar Refractivity: 73.2506 cm^3
• Polarizability: 28.688873 Å^3
• Polar Surface Area: 207.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02101909

A mixture of the 2' and 3'-isomers of GMP.
White crystalline powder
Disodium Salt
Purity: ~98%