3-carbamoyl-1-{3,4-dihydroxy-5-[({hydroxy[(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}-4-(phosphonooxy)oxolan-2-yl)methoxy]phosphoryl phosphonato}oxy)methyl]oxolan-2-yl}-1λ5-pyridin-1-ylium sodium

• ChemBase ID: 131912
• Molecular Formular: C23H28N7NaO17P3
• Molecular Mass: 790.416173
• Monoisotopic Mass: 790.06522164
• SMILES: c1cn2cnc3c(c2n1)ncn3C1C(C(C(O1)COP(=O)(O)OP(=O)([O-])OCC1C(C(C(O1)[n+]1cc(ccc1)C(=O)N)O)O)O)OP(=O)(O)O.[Na]
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OCC2OC(C(C2O)O)[n+]2cccc(c2)C(=O)N)[O-])O)OC(C1OP(=O)(O)O)n1cnc2c1ncn1c2ncc1.[Na]
• InChI: InChI=1S/C23H28N7O17P3.Na/c24-19(34)11-2-1-4-28(6-11)22-17(33)15(31)12(44-22)7-42-49(38,39)47-50(40,41)43-8-13-16(32)18(46-48(35,36)37)23(45-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30;/h1-6,9-10,12-13,15-18,22-23,31-33H,7-8H2,(H5-,24,34,35,36,37,38,39,40,41)
• InChIKey: RGUGQMYZXNFZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-{3,4-dihydroxy-5-[({hydroxy[(3-hydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}-4-(phosphonooxy)oxolan-2-yl)methoxy]phosphoryl phosphonato}oxy)methyl]oxolan-2-yl}-1λ^5-pyridin-1-ylium sodium
• IUPAC Traditional name: 3-carbamoyl-1-[3,4-dihydroxy-5-({[hydroxy(3-hydroxy-5-{imidazo[2,1-f]purin-3-yl}-4-(phosphonooxy)oxolan-2-yl)methoxyphosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-1λ^5-pyridin-1-ylium sodium
• Synonyms: 1,N6-Etheno-NADP; 1,N6-Etheno-nicotinamide adenine dinucleotide phosphate; Nicotinamide 1,N6-ethenoadenine dinucleotide phosphate sodium salt

Database IDs

• CAS Number: 104809-28-1
• MDL Number: MFCD00063545
• PubChem SID: 162226189
• PubChem CID: 71308490

CALCULATED PROPERTIES

• Acid pKa: 0.71807337
• H Acceptors: 16
• H Donor: 7
• LogD (pH = 5.5): -13.950896
• LogD (pH = 7.4): -15.771228
• Log P: -9.82367
• Molar Refractivity: 158.1443 cm^3
• Polarizability: 63.44592 Å^3
• Polar Surface Area: 346.01 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - N3630

Other Notes
Analog of β-NADP