Standard Compound Records

Database Entry: cq_15972

2D-Structure

3D-Structure

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Basic Information

Name:1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE
Synonyms:1-((2R,3R,4S,5R)-TETRAHYDRO-3,4-DIHYDROXY-5-(HYDROXYMETHYL)FURAN-2-YL)PYRIDINE-2,4(1H,3H)-DIONE;3-DEAZAURIDINE;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
Molecular Weight:243.21332
Formula:C10H13NO6
CAS:
Isomeric SMILES:C1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Canonical SMILES:OCC1OC(C(O)C1O)N2C=CC(=O)CC2=O
InChI:InChI=1/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:299.22 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.82 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|URD|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_deazauridine|

NMR related

MMCD Experimental_NMR: expnmr_00744 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O161425,11212N_AN_AN_AN_A
2C2252316,29,6,74461.6N_AN_AN_A
3C3292725,19,30,126684.1N_AN_AN_A
4O191729,271717N_AN_AN_AN_A
5C3272519,20,28,10101088.8N_AN_AN_A
6N201827,21,231111N_AN_AN_AN_A
7C3211920,22,422146.0N_AN_AN_A
8C4232120,14,2677162.0N_AN_AN_A
9O1412231414N_AN_AN_AN_A
10C2262423,24,8,93345.1N_AN_AN_A
11C4242226,15,2255191.5N_AN_AN_A
12O1513241313N_AN_AN_AN_A
13C3222021,24,511105.5N_AN_AN_A
14C3282627,17,30,119973.7N_AN_AN_A
15O171528,21616N_AN_AN_AN_A
16C3302829,28,18,138875.5N_AN_AN_A
17O181630,31515N_AN_AN_AN_A
18H1116N_AN_A4.78N_AN_AN_A
19H6625N_AN_A3.535N_AN_AN_A
20H7625N_AN_A3.785N_AN_AN_A
21H121029N_AN_A3.91N_AN_AN_A
22H10827N_AN_A5.93N_AN_AN_A
23H4421N_AN_A8.2N_AN_AN_A
24H8726N_AN_A3.83N_AN_AN_A
25H9726N_AN_A3.83N_AN_AN_A
26H5522N_AN_A5.63N_AN_AN_A
27H11928N_AN_A4.28N_AN_AN_A
28H2217N_AN_A4.81N_AN_AN_A
29H131130N_AN_A3.65N_AN_AN_A
30H3318N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:243.074287155
C13N14 Mass data:253.107835533
C12N15 Mass data:244.071322048
C13N15 Mass data:254.104870426

Miscellanea

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