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(1S,4R)-4-(2-amino-6-chloro-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid
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ChemBase ID:
159918
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Molecular Formular:
C11H10ClN5O2
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Molecular Mass:
279.6824
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Monoisotopic Mass:
279.05230227
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SMILES and InChIs
SMILES:
n1c(nc2c(c1Cl)ncn2[C@H]1C=C[C@H](C1)C(=O)O)N
Canonical SMILES:
OC(=O)[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2Cl
InChI:
InChI=1S/C11H10ClN5O2/c12-8-7-9(16-11(13)15-8)17(4-14-7)6-2-1-5(3-6)10(18)19/h1-2,4-6H,3H2,(H,18,19)(H2,13,15,16)/t5-,6+/m1/s1
InChIKey:
DDZCJFRPQWAWFC-RITPCOANSA-N
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Cite this record
CBID:159918 http://www.chembase.cn/molecule-159918.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4R)-4-(2-amino-6-chloro-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid
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IUPAC Traditional name
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(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-ene-1-carboxylic acid
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Synonyms
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(1S-cis)-4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-carboxylate
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(1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-carboxylate
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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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3.696653
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.83005375
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LogD (pH = 7.4)
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-2.3344426
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Log P
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0.9726459
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Molar Refractivity
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70.6103 cm3
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Polarizability
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26.010925 Å3
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Polar Surface Area
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106.92 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent