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15687-09-9 | 2,4,6(2H,6H)-Pyrimidinetrione, 1,3-bis[2-[(aminocarbonyl)oxy]-3-butoxypropyl]-5-ethyldihydro-5-phenyl-
CAS No: 15687-09-9 Catalog No: AG001P2C MDL No:
Product Description
Catalog Number:
AG001P2C
Chemical Name:
2,4,6(2H,6H)-Pyrimidinetrione, 1,3-bis[2-[(aminocarbonyl)oxy]-3-butoxypropyl]-5-ethyldihydro-5-phenyl-
CAS Number:
15687-09-9
Molecular Formula:
C28H42N4O9
Molecular Weight:
578.6545
IUPAC Name:
[1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
InChI:
InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
InChI Key:
GJJRIOLBUILIGK-UHFFFAOYSA-N
SMILES:
CCCCOCC(CN1C(=O)N(CC(OC(=O)N)COCCCC)C(=O)C(C1=O)(CC)c1ccccc1)OC(=O)N
EC Number:
239-778-3
UNII:
7EE4K616KK
Properties
Complexity:
838
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
578.295g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
578.663g/mol
Monoisotopic Mass:
578.295g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Possible association between poor metabolism of mephenytoin and hepatotoxicity caused by Atrium, a fixed combination preparation containing phenobarbital, febarbamate and difebarbamate. | Journal of hepatology 19941201 |
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