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N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
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ChemBase ID:
132516
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Molecular Formular:
C14H19N5O5
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Molecular Mass:
337.33116
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Monoisotopic Mass:
337.13861873
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SMILES and InChIs
SMILES:
CC(C)C(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O
Canonical SMILES:
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
InChI:
InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1
InChIKey:
SIDXEQFMTMICKG-DJLDLDEBSA-N
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Cite this record
CBID:132516 http://www.chembase.cn/molecule-132516.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
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IUPAC Traditional name
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N-{9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide
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Synonyms
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N2-Isobutyryl-2′-deoxyguanosine
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N2-异丁酰基-2′-脱氧鸟苷
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CAS Number
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MDL Number
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Beilstein 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.027746
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-0.6307341
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LogD (pH = 7.4)
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-0.639566
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Log P
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-0.63061637
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Molar Refractivity
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81.7556 cm3
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Polarizability
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31.034784 Å3
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Polar Surface Area
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138.07 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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PATENTS
PATENTS
PubChem Patent
Google Patent