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6-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

ChemBase ID: 370825
Molecular Formular: C16H16FN3O3
Molecular Mass: 317.3149432
Monoisotopic Mass: 317.11756961
SMILES and InChIs

SMILES:
c12c(=O)n(c(nc1CN(C2)C(=O)Cc1cc(c(cc1)O)F)C)C
Canonical SMILES:
O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cc1ccc(c(c1)F)O
InChI:
InChI=1S/C16H16FN3O3/c1-9-18-13-8-20(7-11(13)16(23)19(9)2)15(22)6-10-3-4-14(21)12(17)5-10/h3-5,21H,6-8H2,1-2H3
InChIKey:
ZVFWKDKJCQZBHH-UHFFFAOYSA-N

Cite this record

CBID:370825 http://www.chembase.cn/molecule-370825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
IUPAC Traditional name
6-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
Synonyms
6-[(3-fluoro-4-hydroxyphenyl)acetyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.406905  H Acceptors
H Donor LogD (pH = 5.5) 0.11169409 
LogD (pH = 7.4) 0.07177948  Log P 0.112228565 
Molar Refractivity 82.3969 cm3 Polarizability 30.548008 Å3
Polar Surface Area 73.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.97  LOG S -1.76 
Polar Surface Area 75.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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