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114797-05-6 | Uridine, 5'-[[N-[[[1-carboxy-2-(3-hydroxyphenyl)ethyl]amino]carbonyl]methionyl-N3-(3-hydroxyphenylalanyl)-(2R)-2-amino-3-(methylamino)butanoyl]amino]-4',5'-didehydro-3',5'-dideoxy-5,6-dihydro- (9CI)
CAS No: 114797-05-6 Catalog No: AG000F87 MDL No:
Product Description
Catalog Number:
AG000F87
Chemical Name:
Uridine, 5'-[[N-[[[1-carboxy-2-(3-hydroxyphenyl)ethyl]amino]carbonyl]methionyl-N3-(3-hydroxyphenylalanyl)-(2R)-2-amino-3-(methylamino)butanoyl]amino]-4',5'-didehydro-3',5'-dideoxy-5,6-dihydro- (9CI)
CAS Number:
114797-05-6
Molecular Formula:
C38H50N8O12S
Molecular Weight:
842.9150
IUPAC Name:
2-[[1-[[3-[[2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]-1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
InChI:
InChI=1S/C38H50N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-9,14-15,19-20,26-29,31,35,47-49H,10-13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)
InChI Key:
DXBJHRPKFQGVGZ-UHFFFAOYSA-N
SMILES:
CSCCC(C(=O)NC(C(N(C(=O)C(Cc1cccc(c1)O)N)C)C)C(=O)N/C=C/1\CC(C(O1)N1CCC(=O)NC1=O)O)NC(=O)NC(C(=O)O)Cc1cccc(c1)O
Properties
Complexity:
1560
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
842.327g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
842.922g/mol
Monoisotopic Mass:
842.327g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
328A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
1
XLogP3:
-2.7
Literature
| Title | Journal |
|---|---|
| Identification of a napsamycin biosynthesis gene cluster by genome mining. | Chembiochem : a European journal of chemical biology 20110211 |
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