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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione
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ChemBase ID:
146916
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Molecular Formular:
C13H17N5O6
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Molecular Mass:
339.30398
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Monoisotopic Mass:
339.11788329
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SMILES and InChIs
SMILES:
C=CCn1c2c(=O)[nH]c(nc2n(c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N
Canonical SMILES:
C=CCn1c(=O)n(c2c1c(=O)[nH]c(n2)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI:
InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
InChIKey:
VDCRFBBZFHHYGT-IOSLPCCCSA-N
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Cite this record
CBID:146916 http://www.chembase.cn/molecule-146916.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-6,7,8,9-tetrahydro-1H-purine-6,8-dione
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IUPAC Traditional name
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2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(prop-2-en-1-yl)-1H-purine-6,8-dione
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Synonyms
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7-Allyl-7,8-dihydro-8-oxoguanosine
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7-烯丙基-7,8-二氢-8-羰基鸟苷
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CAS Number
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MDL 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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11.062581
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-2.084215
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LogD (pH = 7.4)
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-2.0795352
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Log P
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-2.07939
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Molar Refractivity
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88.4635 cm3
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Polarizability
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30.286987 Å3
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Polar Surface Area
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160.95 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent