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CMP-Sialic Acid

CAT: 1489-C8560-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1489-C8560-03Size:100 mg
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CAS Number
3063-71-6
Purity
≥85

Chemical Information

CMP-Neu5Ac

CMP-N-acetyl-beta-neuraminic acid is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains. It has a role as a mouse metabolite. It is functionally related to a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).

CAS Number3063-71-6
PubChem CID448209
IUPAC Name(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular FormulaC20H31N4O16P
Molecular Weight614.5
XLogP-6.7
Topological Polar Surface Area321
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity1120
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O
InChI
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1
InChIKey
TXCIAUNLDRJGJZ-BILDWYJOSA-N
Chemical Structure
2D Structure
2D structure of CMP-Neu5Ac
CAS: 3063-71-6
CID: 448209
Formula: C20H31N4O16P
MW: 614.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.5
XLogP3-6.7
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass614.14726791
Monoisotopic Mass614.14726791
Topological Polar Surface Area321 Ų
Heavy Atom Count41
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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