chempirical

Cmp-neu5ac

C20H31N4O16PCAS 3063-71-6614.45 g/mol

Open in Covalent MOL file
OHNHOHOOHOOPOHOOONNHNOHOHOHOOHHO
AlcoholCarboxylic AcidPhosphate

Properties

Molecular formula
C20H31N4O16P
Molar mass
614.45 g/mol
Exact mass
614.1473 Da
logP
-4.19Crippen estimate
Polar surface area
327.4 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
11

Identifiers

CAS number
3063-71-6
SMILES
CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChIKey
TXCIAUNLDRJGJZ-BILDWYJOSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • β-Neuraminic acid, N-acetyl-, 2-(hydrogen 5′-cytidylate)
  • D-Glycero-D-galacto-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-, 2→5′-monoester with cytidylic acid
  • D-Glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, 2-(hydrogen 5′-cytidylate)
  • Neuraminic acid, N-acetyl-, 2-ester with 5′-cytidylic acid
  • 5′-Cytidylic acid, 5′→2-ester with 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulopyranosonic acid
  • Cytidine 5′-monophosphate-N-acetylneuraminic acid
  • CMP-NANA
  • CMP-NeuAc
  • CMP-N-acetylneuraminic acid

Work with Cmp-neu5ac

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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