General
Preferred name
PD099507
Synonyms
|Ribothymidine, Ribosylthymine, Thymine riboside ()
5-Methyluridine ()
Ribothymidine, Ribosylthymine, Thymine riboside ()
P&D ID
PD099507
CAS
1463-10-1
Tags
available
Structure
PD099507
RO5
MW
258.09
HBA
7
HBD
4
RB
2
LOGP
-2.54
238
2
0
0
Structure formats
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
Protein targets
0
Target pathways
0
References
1
2014 Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Chaikuad A, Petros AM et al. MedChemComm
Compound Sets
2
Cayman Chemical Bioactives
Selleckchem Bioactive Compound Library
Available from
4
Properties
(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
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Source data