Compound Summary (CID 23700)
A nucleoside diphosphate sugar which serves as a source of N-acetylgalactosamine for glycoproteins, sulfatides and cerebrosides.
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Properties Computed from Structure:
| Molecular Weight | 607.353702 [g/mol] | | Molecular Formula | C17H27N3O17P2 | | XLogP3-AA | -6.6 | | H-Bond Donor | 9 | | H-Bond Acceptor | 17 | | Rotatable Bond Count | 10 | | Tautomer Count | 6 | | Exact Mass | 607.081569 | | MonoIsotopic Mass | 607.081569 | | Topological Polar Surface Area | 300 | | Heavy Atom Count | 39 | | Formal Charge | 0 | | Complexity | 1080 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 9 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3, 4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Canonical SMILES: CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO) O)O
Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H] ([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
InChI: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39
(31,32)37-38(29,
30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,
24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,
12-,13-,14-,15-,16-/m1/s1
InChIKey: LFTYTUAZOPRMMI-NESSUJCYSA-N
Compound Information:
 Substance Information:
Substances: 10 Links
Category: [for same structure substances]
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| Compound ID | 23700 |
| | Molecular Weight | 607.353702 [g/mol] |
| | Molecular Formula | C17H27N3O17P2 |
| | XLogP3-AA | -6.6 |
| | H-Bond Donor | 9 |
| | H-Bond Acceptor | 17 |
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Literature
