disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo-6,9-dihydro(1,3,7,9-15N4)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 135636
• Molecular Formular: C10H12N5Na2O8P
• Molecular Mass: 412.15132549
• Monoisotopic Mass: 412.00706203
• SMILES: c1[15n]c2c(=O)[15nH]c([15n]c2[15n]1[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)[15NH2].[Na+].[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1[15n]1c[15n]c2c1[15n]c([15NH2])[15nH]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/t3-,5-,6-,9-;;/m1../s1/i11+1,12+1,13+1,14+1,15+1
• InChIKey: PVBRXXAAPNGWGE-XJFDYPTJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo-6,9-dihydro(1,3,7,9-^1^5N₄)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,3S,4R,5R)-5-[2-amino-6-oxo(1,3,7,9-^1^5N₄)-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: GMP-15N5; Guanosine-15N5-5′-monophosphate sodium salt; 鸟苷-15N5-5′-单磷酸 钠盐

Database IDs

• MDL Number: MFCD09842673
• PubChem SID: 162229909
• PubChem CID: 71309347

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

Physical Property

• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 368.10 by atom % calculation (as the free acid)
• Empirical Formula (Hill Notation): C10H1415N5O8P · xNa+

DETAILS

Sigma Aldrich - 662674

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.