Basic Information | Post buying leads | Suppliers |
Name |
b-D-Glucopyranosiduronic acid,[(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopenten-1-yl]methyl |
EINECS | N/A |
CAS No. | 384329-76-4 | Density | 1.948 g/cm3 |
PSA | 198.10000 | LogP | -0.33700 |
Solubility | N/A | Melting Point |
>211°C (dec.) |
Formula | C20H26N6O7 | Boiling Point | 866.343 °C at 760 mmHg |
Molecular Weight | 462.46 | Flash Point | 477.747 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
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