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1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ5-pyridin-1-ylium-3-carboxylate
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ChemBase ID:
175135
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Molecular Formular:
C11H14NO9P
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Molecular Mass:
335.203921
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Monoisotopic Mass:
335.04061766
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SMILES and InChIs
SMILES:
[C@H]1(C([C@@H](O[C@@H]1COP(=O)(O)O)[n+]1cc(ccc1)C(=O)[O-])O)O
Canonical SMILES:
OC1[C@@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)[O-])COP(=O)(O)O
InChI:
InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8+,9?,10-/m1/s1
InChIKey:
JOUIQRNQJGXQDC-URJDPWSZSA-N
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Cite this record
CBID:175135 http://www.chembase.cn/molecule-175135.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ5-pyridin-1-ylium-3-carboxylate
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IUPAC Traditional name
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1-[(2R,4R,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1λ5-pyridin-1-ylium-3-carboxylate
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Synonyms
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3-Carboxy-1-(5-O-phosphono-β-D-ribofuranosyl)pyridinium Inner Salt
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3-Carboxy-1-β-D-ribofuranosylpyridinium Hydroxide 5'-Phosphate Inner Salt
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Nicotinate Mononucleotide
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Nicotinate Ribonucleotide
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Nicotinic Acid Ribonucleotide
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Nicotinic Acid Ribotide
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Nicotinic Mononucleotide
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β-NaMN
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β-Nicotinic Acid Mononucleotide
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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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1.2008413
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-8.090809
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LogD (pH = 7.4)
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-9.207395
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Log P
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-5.437405
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Molar Refractivity
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80.7223 cm3
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Polarizability
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27.694702 Å3
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Polar Surface Area
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160.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
N429390
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A nucleotide of nicotinic acid which is produced from quinolinic acid by quinolinate phosphoribosyltransferase via transfer of a phosphoribose group. It is an intermediate of nicotinic acid adenine dinucleotide (NaAD) which is then converted to NAD via am |
PATENTS
PATENTS
PubChem Patent
Google Patent