Standard Compound Records

Database Entry: cq_17729

2D-Structure

3D-Structure

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Basic Information

Name:cytidine 2',3'-cyclic monophosphate
Synonyms:cytidine 2',3'-cyclic monophosphate
Molecular Weight:305.181241
Formula:C9H12N3O7P
CAS:
Isomeric SMILES:[H]OC([H])([H])[C@]1([H])O[C@]([H])(N2C([H])=C([H])C(=NC2=O)N([H])[H])[C@@]3([H])O[P@](=O)(O[H])O[C@@]13[H]
Canonical SMILES:
InChI:InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:20.63 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.78 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-3713|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N211926,3,41010N_AN_AN_AN_A
2O1311231414N_AN_AN_AN_A
3O1412321515N_AN_AN_AN_A
4O151327,11313N_AN_AN_AN_A
5O161432,21615N_AN_AN_AN_A
6C3252326,24,61195.2N_AN_AN_A
7C3242222,25,522141.5N_AN_AN_A
8C2272529,15,7,83361.4N_AN_AN_A
9N201823,261111N_AN_AN_AN_A
10O171528,291717N_AN_AN_AN_A
11O191732,311818N_AN_AN_AN_A
12O181632,301919N_AN_AN_AN_A
13C4262420,25,2155165.0N_AN_AN_A
14C4232122,20,1399155.0N_AN_AN_A
15C3292731,17,27,104480.8N_AN_AN_A
16C3312930,29,19,126680.8N_AN_AN_A
17C3302828,31,18,117772.3N_AN_AN_A
18C3282622,30,17,98888.3N_AN_AN_A
19N222028,23,241212N_AN_AN_AN_A
20P323018,19,16,142020N_AN_AN_AN_A
21H3321N_AN_A6.67N_AN_AN_A
22H4321N_AN_A6.67N_AN_AN_A
23H1115N_AN_A4.78N_AN_AN_A
24H2216N_AN_A2.0N_AN_AN_A
25H6525N_AN_A4.53N_AN_AN_A
26H5424N_AN_A7.33N_AN_AN_A
27H7627N_AN_A3.535N_AN_AN_A
28H8627N_AN_A3.785N_AN_AN_A
29H10829N_AN_A3.91N_AN_AN_A
30H121031N_AN_A3.65N_AN_AN_A
31H11930N_AN_A4.28N_AN_AN_A
32H9728N_AN_A5.93N_AN_AN_A

Mass Spectra related

C12N14 Mass data:305.041286265
C13N14 Mass data:314.071479806
C12N15 Mass data:308.032390945
C13N15 Mass data:317.062584485

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:|cq_01472|
Comments: