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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
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ChemBase ID:
167886
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Molecular Formular:
C16H18N4O9
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Molecular Mass:
410.33552
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Monoisotopic Mass:
410.10737818
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SMILES and InChIs
SMILES:
[nH]1c(=O)[nH]c2c(c1=O)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cnc2c1[nH]c(=O)[nH]c2=O)COC(=O)C
InChI:
InChI=1S/C16H18N4O9/c1-6(21)26-4-9-11(27-7(2)22)12(28-8(3)23)15(29-9)20-5-17-10-13(20)18-16(25)19-14(10)24/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey:
PRDVADIVOOTBMC-SDBHATRESA-N
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Cite this record
CBID:167886 http://www.chembase.cn/molecule-167886.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(2,6-dioxo-1,3-dihydropurin-9-yl)oxolan-2-yl]methyl acetate
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Synonyms
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2',3',5'-Triacetate Xanthosine
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NSC 70898
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Xanthosine Triacetate
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2,6-Dihydro-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine
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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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9.02658
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.48308527
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LogD (pH = 7.4)
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-0.49298024
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Log P
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-0.48295602
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Molar Refractivity
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89.663 cm3
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Polarizability
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35.309593 Å3
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Polar Surface Area
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164.15 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent