Depositor: MMDB
External ID: 22667.6

TTP

Molecular Weight	482.168263 [g/mol]
Molecular Formula	C10H17N2O14P3
XLogP3	-5
H-Bond Donor	6
H-Bond Acceptor	14
Rotatable Bond Count	8
Tautomer Count	3
Exact Mass	481.989263
MonoIsotopic Mass	481.989263
Topological Polar Surface Area	239
Heavy Atom Count	29
Formal Charge	0
Complexity	853
Isotope Atom Count	0
Defined Atom StereoCenter Count	3
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,
4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl
[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28
(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,
22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N

SID 827223   
CID 64968   
Related Substances:

Similar Substances: 1619 Links

PDB Accession Code 1N5J
Crystal Structure Of Mycobacterium Tuberculosis Thymidylate Kinase Complexed With Thymidine Diphosphate (Tdp) And Thymidine Triphosphate (Ttp) At Ph 5.4 (1.85 A Resolution)
Transferase
Crystal Structure Of Mycobacterium Tuberculosis Thymidylate Kinase Complexed With Thymidine Diphosphate (Tdp) And Thymidine Triphosphate (Ttp) At Ph 5.4 (1.85 A Resolution) Transferase (Atp:tmp Phosphotransferase), Kinase Mol_id: 1; Molecule: Thymidylate Kinase; Chain: A; Ec: 2.7.4.9; Engineered: Yes