4GW

5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)

Created:	2012-01-13
Last modified:	2013-01-18

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3 entries where 4GW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	5

2D diagram of 4GW

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Chemical Component Summary
Name	5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[5-(5-methanoylthiophen-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C₁₄ H₁₆ N₂ O₁₃ P₂ S
Molecular Weight	514.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3
SMILES	CACTVS	3.370	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(sc1C=O)C2=CN(C(=O)NC2=O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.370	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3sc(C=O)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(sc1C=O)C2=CN(C(=O)NC2=O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1
InChIKey	InChI	1.03	JAVHWQPALRUGBE-UORFTKCHSA-N

Related Resource References

Resource Name	Reference
PubChem	123324230

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