O7E

6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)

Created:	2013-10-31
Last modified:	2013-12-04

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2 entries where O7E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	4
Bond Count	44
Aromatic Bond Count	0

2D diagram of O7E

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Chemical Component Summary
Name	6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
Systematic Name (OpenEye OEToolkits)	ethyl 3-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-bis(oxidanylidene)pyrimidine-4-carboxylate
Formula	C₁₂ H₁₇ N₂ O₁₁ P
Molecular Weight	396.244
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
SMILES	CACTVS	3.385	CCOC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	CCOC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C12H17N2O11P/c1-2-23-11(18)5-3-7(15)13-12(19)14(5)10-9(17)8(16)6(25-10)4-24-26(20,21)22/h3,6,8-10,16-17H,2,4H2,1H3,(H,13,15,19)(H2,20,21,22)/t6-,8-,9-,10-/m1/s1
InChIKey	InChI	1.03	DZWXMWNQARNSMH-PEBGCTIMSA-N

Related Resource References

Resource Name	Reference
PubChem	16665297

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.