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142217-69-4 molecular structure
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2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 287211
Molecular Formular: C12H15N5O3
Molecular Mass: 277.2792
Monoisotopic Mass: 277.11748937
SMILES and InChIs

SMILES:
O=c1[nH]c(N)nc2c1ncn2[C@@H]1C(=C)[C@H](CO)[C@@H](O)C1
Canonical SMILES:
OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
InChIKey:
QDGZDCVAUDNJFG-FXQIFTODSA-N

Cite this record

CBID:287211 http://www.chembase.cn/molecule-287211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
entecavir (anhydrous)
Synonyms
Entecavir
CAS Number
142217-69-4
PubChem SID
180672742
PubChem CID
153941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD127327 Please log in.
Data Source Data ID
PubChem 153941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.16698  H Acceptors
H Donor LogD (pH = 5.5) -1.9623985 
LogD (pH = 7.4) -1.9629238  Log P -1.96227 
Molar Refractivity 71.4342 cm3 Polarizability 26.239368 Å3
Polar Surface Area 125.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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