Standard Compound Records

Database Entry: cq_10828

2D-Structure

3D-Structure

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Basic Information

Name:Ribothymidine
Synonyms:b-D-Ribofuranoside, thymine-1;1-b-D- Ribofuranosylthymine;5-Methyluridine;ribosylthymine;Ribosylthymine;Thymine riboside;Thymine ribofuranoside;Thymine ribonucleoside;Uridine, 5-methyl-;beta-D-Ribofuranosylthymine;beta-D- Ribofuranoside, thymine-1;2,4(1H,3H) -Pyrimidinedione, 5-methyl-1-beta-D- ribofuranosyl-;Ribothymidine;1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan- 2-yl]-5-methyl-pyrimidine-2,4-dione;1463-10-1;2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-beta-D-ribofuranosyl-;beta-D-Ribofuranoside, thymine-1;1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)-5-methyl-pyrimidine-2,4-quinone;1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione;HMDB00884;
Molecular Weight:258.22796
Formula:C10H14N2O6
CAS:1463-10-1
Isomeric SMILES:CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Canonical SMILES:CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
InChI:InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:132 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.70 [Predicted by ALOGPS]; -2.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:321639
PubChem CID:249989
ChemIDplus:
CHEBI:
HMDB:|HMDB00884|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_methyluridine|

NMR related

MMCD Experimental_NMR: expnmr_00771 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00884||

HMDB_EXPERIMENTAL_HSQC: HMDB00884||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O171428,11313N_AN_AN_AN_A
2O181530,21515N_AN_AN_AN_A
3O191631,31414N_AN_AN_AN_A
4O201729,321818N_AN_AN_AN_A
5O1512231717N_AN_AN_AN_A
6O1613251616N_AN_AN_AN_A
7N221929,23,241212N_AN_AN_AN_A
8N211823,25,41111N_AN_AN_AN_A
9C2282517,32,9,103361.6N_AN_AN_A
10C1272426,6,7,81115.4N_AN_AN_A
11C3292620,22,30,119991.2N_AN_AN_A
12C3322920,28,31,145583.7N_AN_AN_A
13C3302718,29,31,127773.2N_AN_AN_A
14C3312819,32,30,136675.1N_AN_AN_A
15C4232015,22,211010151.0N_AN_AN_A
16C4252216,21,2688163.5N_AN_AN_A
17C4262327,25,2444111.0N_AN_AN_A
18C3242122,26,522137.5N_AN_AN_A
19H1117N_AN_A4.78N_AN_AN_A
20H2218N_AN_A4.81N_AN_AN_A
21H3319N_AN_A4.81N_AN_AN_A
22H4421N_AN_A11.1N_AN_AN_A
23H9728N_AN_A3.535N_AN_AN_A
24H10728N_AN_A3.785N_AN_AN_A
25H6627N_AN_A1.93N_AN_AN_A
26H7627N_AN_A1.93N_AN_AN_A
27H8627N_AN_A1.93N_AN_AN_A
28H11829N_AN_A5.93N_AN_AN_A
29H141132N_AN_A3.91N_AN_AN_A
30H12930N_AN_A4.28N_AN_AN_A
31H131031N_AN_A3.65N_AN_AN_A
32H5524N_AN_A7.57N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00884||

C12N14 Mass data:258.085186192
C13N14 Mass data:268.11873457
C12N15 Mass data:260.079255979
C13N15 Mass data:270.112804357

Miscellanea

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