XRF

1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

Created: 2021-03-09
Last modified:  2022-02-23

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count3
Bond Count47
Aromatic Bond Count0
2D diagram of XRF
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Chemical Component Summary

Name1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
SynonymsL-dTTP
Systematic Name (OpenEye OEToolkits)[[(2~{S},3~{R},5~{S})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC10 H17 N2 O14 P3
Molecular Weight482.168
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
SMILESCACTVS3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 CC1=CN([C@@H]2C[C@@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.03 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+/m1/s1
InChIKeyInChI1.03 NHVNXKFIZYSCEB-CSMHCCOUSA-N

Related Resource References

Resource NameReference
PubChem 472333
ChEMBL CHEMBL1674