UPC

2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine

Created:	2011-07-11
Last modified:	2011-07-11

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3 entries where UPC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	3
Bond Count	46
Aromatic Bond Count	0

2D diagram of UPC

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Chemical Component Summary
Name	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]uridine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
Formula	C₁₀ H₁₇ N₂ O₁₃ P₃
Molecular Weight	466.169
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
SMILES	CACTVS	3.370	O[CH]1C[CH](O[CH]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES	OpenEye OEToolkits	1.7.2	C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.370	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@@](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C10H17N2O13P3/c13-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)4-23-26(16,17)5-27(18,19)25-28(20,21)22/h1-2,6-7,9,13H,3-5H2,(H,16,17)(H,18,19)(H,11,14,15)(H2,20,21,22)/t6-,7+,9+/m0/s1
InChIKey	InChI	1.03	CLYYXAGDTAZMBH-LKEWCRSYSA-N

Related Resource References

Resource Name	Reference
PubChem	53384651

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.