1-[1-({1-[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]-3-oxopropan-2-yl}oxy)-2-oxoethyl]-3-carbamoylpyridin-1-ium sodium

• ChemBase ID: 132349
• Molecular Formular: C21H26N7NaO17P3
• Molecular Mass: 764.378893
• Monoisotopic Mass: 764.04957158
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)COP(=O)(O)OP(=O)([O-])OCC(C=O)OC(C=O)[n+]1cc(ccc1)C(=O)N)O)OP(=O)(O)O)N.[Na]
• Canonical SMILES: O=CC(OC([n+]1cccc(c1)C(=O)N)C=O)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)[O-].[Na]
• InChI: InChI=1S/C21H26N7O17P3.Na/c22-18-15-20(25-9-24-18)28(10-26-15)21-17(44-46(33,34)35)16(31)13(43-21)8-41-48(38,39)45-47(36,37)40-7-12(5-29)42-14(6-30)27-3-1-2-11(4-27)19(23)32;/h1-6,9-10,12-14,16-17,21,31H,7-8H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)
• InChIKey: SVRCQLPQIMPAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-({1-[({[5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]-3-oxopropan-2-yl}oxy)-2-oxoethyl]-3-carbamoylpyridin-1-ium sodium
• IUPAC Traditional name: 1-(1-{[1-({[5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)-3-oxopropan-2-yl]oxy}-2-oxoethyl)-3-carbamoylpyridin-1-ium sodium
• Synonyms: β-NADP-dialdehyde; β-Nicotinamide adenine dinucleotide phosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 102281-43-6
• MDL Number: MFCD00079530
• PubChem SID: 162226626; 24897901
• PubChem CID: 71308546

CALCULATED PROPERTIES

• Acid pKa: 0.65519106
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -13.522389
• LogD (pH = 7.4): -15.220486
• Log P: -10.148411
• Molar Refractivity: 152.3541 cm^3
• Polarizability: 60.417057 Å^3
• Polar Surface Area: 361.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C