TPW

2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE

Created:	2007-02-26
Last modified:	2020-06-05

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10 entries where TPW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	11

2D diagram of TPW

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Chemical Component Summary
Name	2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
Synonyms	3-DEAZA-THDP
Systematic Name (OpenEye OEToolkits)	2-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-thiophen-2-yl]ethyl phosphono hydrogen phosphate
Formula	C₁₃ H₁₉ N₃ O₇ P₂ S
Molecular Weight	423.318
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(nc2)C)N
SMILES	CACTVS	3.341	Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(csc1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
Canonical SMILES	CACTVS	3.341	Cc1ncc(Cc2csc(CCO[P@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C
InChI	InChI	1.03	InChI=1S/C13H19N3O7P2S/c1-8-11(5-10-6-15-9(2)16-13(10)14)7-26-12(8)3-4-22-25(20,21)23-24(17,18)19/h6-7H,3-5H2,1-2H3,(H,20,21)(H2,14,15,16)(H2,17,18,19)
InChIKey	InChI	1.03	IOGGWTLVIZLGGZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10364977
ChEMBL	CHEMBL1236381

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