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384329-76-4

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Basic Information
CAS No.: 384329-76-4
Name: Abacavir 5'-Glucuronide
Molecular Structure:
Molecular Structure of 384329-76-4 (Abacavir 5'-Glucuronide)
Formula: C20H26N6O7
Molecular Weight: 462.46
Synonyms: (3S,4S,5S,6R)-6-[[(1S,4R)-4-[2-Amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;
Density: 1.948 g/cm3
Melting Point: >211°C (dec.)
Boiling Point: 866.343 °C at 760 mmHg
Flash Point: 477.747 °C
PSA: 198.10000
LogP: -0.33700
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Specification

The Abacavir 5'-glucuronide with CAS registry number of 384329-76-4 is also known as b-D-Glucopyranosiduronic acid,[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopenten-1-yl]methyl. The systematic name is (3S,4S,5S,6R)-6-[[(1S,4R)-4-[2-Amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid. It belongs to product categories of Glucuronides; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. In addition, the formula is C20H26N6O7 and the molecular weight is 462.46. This chemical is used as metabolite of abacavir.

Physical properties about Abacavir 5'-glucuronide are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 13; (8)#H bond donors: 7; (9)#Freely Rotating Bonds: 9; (10)Index of Refraction: 1.861; (11)Molar Refractivity: 107.098 cm3; (12)Molar Volume: 237.44 cm3 ; (13)Surface Tension: 94.134 dyne/cm; (14)Density: 1.948 g/cm3; (15)Flash Point: 477.747 °C; (16)Enthalpy of Vaporization: 131.912 kJ/mol; (17)Boiling Point: 866.343 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO[C@H]4[C@H]([C@H]([C@@H](C(O4)C(=O)O)O)O)O)N)NC5CC5
2. InChI: InChI=1/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14+,15?,19-/m1/s1
3. InChIKey: WGTDUQBKKUUVMK-ROFRTCDHBG
4. Std. InChI: InChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14+,15?,19-/m1/s1
5. Std. InChIKey: WGTDUQBKKUUVMK-ROFRTCDHSA-N