CMP-neu5ac

C20H31N4O16PCAS 3063-71-6614.45 g/mol

Open in Covalent MOL file
OHNHOOHOHOOPOHOOONNHNHOOHHOOOHHO
AlcoholCarboxylic acidEtherPhenolPhosphate

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
Stereocentres
R, R, R, R, R, R, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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

Similar compounds

5′-CTP65-47-449 % similar Polycytidylic acid30811-80-448 % similar Cytidine monophosphate63-37-648 % similar Cytidine diphosphate choline987-78-044 % similar Disodium 5′-cytidylate6757-06-844 % similar Cytidine-5′-triphosphate sodium salt18423-42-244 % similar Cytarabine147-94-444 % similar Cytidine65-46-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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