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952654-62-5 molecular structure
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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

ChemBase ID: 177334
Molecular Formular: C26H29FN6O11
Molecular Mass: 620.5404632
Monoisotopic Mass: 620.187834
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

Cite this record

CBID:177334 http://www.chembase.cn/molecule-177334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
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
Raltegravir β-D-Glucuronide
CAS Number
952654-62-5
PubChem SID
164233244
PubChem CID
49849448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R100310 external link Add to cart
PubChem 49849448 external link
Data Source Data ID Price
TRC
R100310 external link Add to cart Please log in.
Data Source Data ID
PubChem 49849448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1407545  H Acceptors 13 
H Donor LogD (pH = 5.5) -4.70184 
LogD (pH = 7.4) -5.8244023  Log P -2.3690867 
Molar Refractivity 144.8724 cm3 Polarizability 54.584618 Å3
Polar Surface Area 246.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
150-152°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R100310 external link
A metabolite of Raltegravir.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle 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

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INTERNET

INTERNET

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