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{[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
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ChemBase ID:
2944
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Molecular Formular:
C17H21N4O9P
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Molecular Mass:
456.343801
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Monoisotopic Mass:
456.1046149
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SMILES and InChIs
SMILES:
Cc1cc2c(cc1C)n(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c1n2
Canonical SMILES:
O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
InChI:
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1
InChIKey:
FVTCRASFADXXNN-YRGRVCCFSA-N
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Cite this record
CBID:2944 http://www.chembase.cn/molecule-2944.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3R,4R)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
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IUPAC Traditional name
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@riboflavin monophosphate
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Synonyms
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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1.5655322
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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-3.4562092
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LogD (pH = 7.4)
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-4.8923903
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Log P
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-1.1982645
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Molar Refractivity
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107.1413 cm3
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Polarizability
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39.99848 Å3
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Polar Surface Area
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201.58 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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Log P
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-0.78
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LOG S
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-2.83
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Solubility (Water)
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6.68e-01 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
DrugBank -
DB03247
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Item |
Information |
Drug Groups
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experimental |
Description
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A coenzyme for a number of oxidative enzymes including NADH DEHYDROGENASE. It is the principal form in which RIBOFLAVIN is found in cells and tissues. [PubChem] |
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PATENTS
PATENTS
PubChem Patent
Google Patent