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3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium
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ChemBase ID:
175095
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Molecular Formular:
C23H27N7O14P2
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Molecular Mass:
687.446502
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Monoisotopic Mass:
687.10912184
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SMILES and InChIs
SMILES:
O=C(N)c1ccc[n+](c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
Canonical SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)[n+]2cccc(c2)C(=O)N)[O-])O)O[C@H]([C@@H]1O)n1cnc2c1ncn1c2ncc1
InChI:
InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
InChIKey:
JCDBQDNBEQHDHK-BSLNIGMPSA-N
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Cite this record
CBID:175095 http://www.chembase.cn/molecule-175095.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-carbamoyl-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium
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IUPAC Traditional name
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3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1λ5-pyridin-1-ylium
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Synonyms
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3-(Aminocarbonyl)-1-[5-O-[hydroxy(phosphonooxy)phosphinyl]-β-D-ribofuranosyl]pyridinium Inner Salt P'5'-Ester with 3-β-D-Ribofuranosyl-3H-imidazo[2,1-i]purine
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1,N6-Ethenonicotinamide Adenine Dinucleotide
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ε-NAD
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Nicotinamide 1,N6-Ethenoadenine Dinucleotide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8613118
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H Acceptors
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14
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H Donor
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6
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LogD (pH = 5.5)
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-11.328179
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LogD (pH = 7.4)
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-11.659365
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Log P
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-10.198208
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Molar Refractivity
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147.2714 cm3
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Polarizability
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58.869633 Å3
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Polar Surface Area
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299.48 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Gafni, A., et al.: Biochemistry, 20, 6041 (1981)
- • Creedon, K., et al.: J. Biol. Chem., 269, 16364 (1981)
- • Seley, K., et al.: Bioorg. Med. Chem., 6, 797 (1981)
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PATENTS
PATENTS
PubChem Patent
Google Patent