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HXB : Summary

Code

HXB

One-letter code

X

Molecule name

4'-methylthymidine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-methylthymidine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.0 [hydroxy-[[(2R,3S,5R)-3-hydroxy-2-methyl-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

Formula

C11 H19 N2 O14 P3

Formal charge

0

Molecular weight

496.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C
SMILES CACTVS 3.370 CC1=CN([CH]2C[CH](O)[C](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CC1=CN([C@H]2C[C@H](O)[C@@](C)(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@@](O2)(C)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H19N2O14P3/c1-6-4-13(10(16)12-9(6)15)8-3-7(14)11(2,25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,14H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,11+/m0/s1

IUPAC InChI key

IUVOCYKHODEDJI-VAOFZXAKSA-N
HXB

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned