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146-17-8 molecular structure
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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

ChemBase ID: 2944
Molecular Formular: C17H21N4O9P
Molecular Mass: 456.343801
Monoisotopic Mass: 456.1046149
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

Cite this record

CBID:2944 http://www.chembase.cn/molecule-2944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(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
IUPAC Traditional name
@riboflavin monophosphate
Synonyms
Riboflavin Monophosphate
CAS Number
146-17-8
PubChem SID
46507603
160966391
PubChem CID
5702760

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.5655322  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.4562092 
LogD (pH = 7.4) -4.8923903  Log P -1.1982645 
Molar Refractivity 107.1413 cm3 Polarizability 39.99848 Å3
Polar Surface Area 201.58 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P -0.78  LOG S -2.83 
Solubility (Water) 6.68e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03247 external link
Item Information
Drug Groups experimental
Description 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]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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