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(2S,3S,4S,5R,6S)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
177334
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Molecular Formular:
C26H29FN6O11
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Molecular Mass:
620.5404632
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Monoisotopic Mass:
620.187834
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SMILES and InChIs
SMILES:
O1[C@H]([C@H]([C@H]([C@@H]([C@@H]1C(=O)O)O)O)O)Oc1c(=O)n(c(nc1C(=O)NCc1ccc(cc1)F)C(NC(=O)c1nnc(o1)C)(C)C)C
Canonical SMILES:
OC(=O)[C@@H]1O[C@@H](Oc2c(nc(n(c2=O)C)C(NC(=O)c2nnc(o2)C)(C)C)C(=O)NCc2ccc(cc2)F)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H29FN6O11/c1-10-31-32-21(42-10)20(38)30-26(2,3)25-29-13(19(37)28-9-11-5-7-12(27)8-6-11)17(22(39)33(25)4)43-24-16(36)14(34)15(35)18(44-24)23(40)41/h5-8,14-16,18,24,34-36H,9H2,1-4H3,(H,28,37)(H,30,38)(H,40,41)/t14-,15-,16+,18-,24+/m0/s1
InChIKey:
DNIJULFVNPGGMF-LKUMGPRMSA-N
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Cite this record
CBID:177334 http://www.chembase.cn/molecule-177334.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6S)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxo-1,6-dihydropyrimidin-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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(2S,3S,4S,5R,6S)-6-[(4-{[(4-fluorophenyl)methyl]carbamoyl}-1-methyl-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)formamido]propan-2-yl}-6-oxopyrimidin-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms
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4-[[[(4-Fluorophenyl)methyl]amino]carbonyl]-1,6-dihydro-1-methyl-2-[1-methyl-1-[[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino]ethyl]-6-oxopyrimidin-5-yl β-D-Glucopyranosiduronic Acid
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Raltegravir β-D-Glucuronide
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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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3.1407545
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H Acceptors
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13
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H Donor
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6
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LogD (pH = 5.5)
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-4.70184
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LogD (pH = 7.4)
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-5.8244023
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Log P
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-2.3690867
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Molar Refractivity
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144.8724 cm3
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Polarizability
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54.584618 Å3
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Polar Surface Area
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246.24 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Bosma, P., et al.: J. Biol. Chem., 269, 17960 (1994)
- • Richman, D., et al.: Nature, 410, 995 (1994)
- • Williams, J., et al.: Drug Metab. Dispos., 32, 1201 (1994)
- • Miners, J., et al.: Biochem. Pharmacol., 71, 1531 (1994)
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PATENTS
PATENTS
PubChem Patent
Google Patent