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(2R,3S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
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ChemBase ID:
164091
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Molecular Formular:
C10H12ClN5O4
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Molecular Mass:
301.68638
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Monoisotopic Mass:
301.05778157
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SMILES and InChIs
SMILES:
[C@@H]1(C([C@H](O[C@H]1n1c2c(nc1)c(nc(n2)Cl)N)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@H](C1O)O)n1cnc2c1nc(Cl)nc2N
InChI:
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5?,6+,9-/m1/s1
InChIKey:
BIXYYZIIJIXVFW-DTUHVUQASA-N
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Cite this record
CBID:164091 http://www.chembase.cn/molecule-164091.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
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IUPAC Traditional name
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(2R,3S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
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Synonyms
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2-CADO
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6-Amino-2-chloropurine Riboside
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NSC 36896
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2-Chloro Adenosine
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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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12.454001
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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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-1.1824195
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LogD (pH = 7.4)
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-1.1824174
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Log P
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-1.1824136
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Molar Refractivity
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68.6942 cm3
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Polarizability
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26.629189 Å3
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Polar Surface Area
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139.54 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