Standard Compound Records

Database Entry: cq_04243

2D-Structure

3D-Structure

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Basic Information

Name:Zalcitabine;2',3'-Dideoxycytidine
Synonyms:Zalcitabine;2',3'-Dideoxycytidine;2',3'-DIDEOXYCYTIDINE;5-25-14-00313 (Beilstein Handbook Reference);7481-89-2;BRN 0654956;CCRIS 692;Cytidine, 2',3'-dideoxy-;Dideoxycytidine;HIVID;HSDB 7156;NSC 606170;Ro-24-2027/000;Zalcitabine [USAN:BAN:INN];ddC;ddCyd;4-amino-1-[(2R,5R)-5-methyloltetrahydrofuran-2-yl]pyrimidin-2-one;4-amino-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,5R)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one
Molecular Weight:211.21782
Formula:C9H13N3O3
CAS:7481-89-2
Isomeric SMILES:C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N
Canonical SMILES:C1CC(OC1CO)N2C=CC(=NC2=O)N
InChI:InChI=1/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
Experimental Water Solubility:7.64E+004 mg/L [PHYSICIANS DESK REFERENCE (2001)]
Predicted Water Solubility:6.99 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.30 [SANGSTER (1993)]
Predicted LogP(octanol-water):-1.29 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07207
PubChem SID:166590
PubChem CID:24066
ChemIDplus:007481892
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_3_dideoxycytidine|

NMR related

MMCD Experimental_NMR: expnmr_00725 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3221821,23,53395.2N_AN_AN_A
2C3211722,19,444141.5N_AN_AN_A
3C2262225,28,10,111127.0N_AN_AN_A
4C2252126,27,8,92231.9N_AN_AN_A
5C2242028,15,6,75567.5N_AN_AN_A
6C4231922,18,1777165.0N_AN_AN_A
7C4201617,19,1499155.0N_AN_AN_A
8C3282426,24,16,136681.3N_AN_AN_A
9C3272325,19,16,128891.2N_AN_AN_A
10N181423,2,31010N_AN_AN_AN_A
11N171323,201111N_AN_AN_AN_A
12N191521,20,271212N_AN_AN_AN_A
13O151124,11313N_AN_AN_AN_A
14O1410201414N_AN_AN_AN_A
15O161228,271515N_AN_AN_AN_A
16H10726N_AN_A1.685N_AN_AN_A
17H11726N_AN_A1.935N_AN_AN_A
18H8625N_AN_A1.945N_AN_AN_A
19H9625N_AN_A2.195N_AN_AN_A
20H6524N_AN_A3.535N_AN_AN_A
21H7524N_AN_A3.785N_AN_AN_A
22H13928N_AN_A3.83N_AN_AN_A
23H12827N_AN_A5.85N_AN_AN_A
24H5422N_AN_A4.53N_AN_AN_A
25H4321N_AN_A7.33N_AN_AN_A
26H2218N_AN_A6.67N_AN_AN_A
27H3218N_AN_A6.67N_AN_AN_A
28H1115N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:211.095691299
C13N14 Mass data:220.125884839
C12N15 Mass data:214.086795979
C13N15 Mass data:223.116989519

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug