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{[4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy}phosphonic acid
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ChemBase ID:
163684
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Molecular Formular:
C11H14N5O5P
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Molecular Mass:
327.233121
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Monoisotopic Mass:
327.0732552
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SMILES and InChIs
SMILES:
n1c([nH]c2c(c1=O)ncn2C1C=CC(C1)COP(=O)(O)O)N
Canonical SMILES:
Nc1nc(=O)c2c([nH]1)n(cn2)C1C=CC(C1)COP(=O)(O)O
InChI:
InChI=1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKey:
OJDRNVIJFVCXOM-UHFFFAOYSA-N
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Cite this record
CBID:163684 http://www.chembase.cn/molecule-163684.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxy}phosphonic acid
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IUPAC Traditional name
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[4-(2-amino-6-oxo-3H-purin-9-yl)cyclopent-2-en-1-yl]methoxyphosphonic acid
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Synonyms
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cis-(±)-2-Amino-1,9-dihydro-9-[4-[(phosphonooxy)methyl]-2-cyclopenten-1-yl]-6H-purin-6-one
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Carbovir 5’-Phosphate
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Carbovir Monophosphate
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rel-2-Amino-1,9-dihydro-9-[(1R,4S)-4-[(phosphonooxy)methyl]-2-cyclopenten-1-yl]-6H-purin-6-one
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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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1.7174903
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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-2.8330824
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LogD (pH = 7.4)
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-3.6245866
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Log P
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-1.532114
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Molar Refractivity
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77.1371 cm3
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Polarizability
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28.427666 Å3
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Polar Surface Area
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152.06 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
C177745
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A phosphorilated metabolite of the human immunodeficiency virus inhibitor Carbovir (C177740). It is converted from Abacavir 5’-phosphate by the enzyme N6-Methyl-AMP aminohydrolase. |
PATENTS
PATENTS
PubChem Patent
Google Patent