Preferred name
PD099507
Synonyms
|Ribothymidine, Ribosylthymine, Thymine riboside ()
5-Methyluridine ()
Ribothymidine, Ribosylthymine, Thymine riboside ()
P&D ID
PD099507
CAS
1463-10-1
Tags
available
SMILES
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChI
InChI=1S/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-/m1/s1
InChIkey
DWRXFEITVBNRMK-JXOAFFINSA-N
MOL
PD099507
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -3.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0046 -4.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 -6.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -7.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6740 -4.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9918 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 -1.6402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
5 4 1 6
5 6 1 0
6 7 1 0
7 8 1 6
8 9 1 0
7 10 1 0
10 11 1 1
10 12 1 0
12 13 1 1
4 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 2 0
17 2 1 0
12 5 1 0
M END
> <ID>
PD099507
> <Name>
PD099507
0
0
1
2014
Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Chaikuad A, Petros AM et al. MedChemComm
2
Cayman Chemical Bioactives
Selleckchem Bioactive Compound Library
4
Cayman Chemical Bioactives
Selleckchem Bioactive Compound Library
39
ChEMBL CHEMBL106175
PubChem 445408
ZINC ZINC000002583634
ACToR 1463-10-1
CCDC HIKCAH
ChEBI 45996
ChemicalBook CB1322473
COCONUT CNP0135163.1
CompTox DTXSID20163348
eMolecules 518475
FDA SRS ZS1409014A
GSRS 830379fe-25f1-4...
HMDB HMDB0000884
IBM NIH D39411D54022A2D...
MetaboLights MTBLC45996
Nikkaji J32.354C
NMRShiftDB 60021726
PDB 38T
SureChEMBL SCHEMBL29298
(calculated by RDKit )
Molecular Weight
258.09
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
4
Rotatable Bonds
2
Ring Count
2
Aromatic Ring Count
1
cLogP
-2.54
TPSA
124.78
Fraction CSP3
0.6
Chiral centers
4.0
Largest ring
6.0
QED
0.46
0
No structural alerts detected
(extracted from source data)