UPN

2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid

Created:	2011-08-01
Last modified:	2011-08-01

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1 entries where UPN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	9
Bond Count	75
Aromatic Bond Count	0

2D diagram of UPN

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Chemical Component Summary
Name	2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxyprop-2-enoic acid
Formula	C₂₀ H₂₉ N₃ O₁₉ P₂
Molecular Weight	677.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O\C(=C)C(=O)O)C3NC(=O)C)CO)O)O
SMILES	CACTVS	3.370	CC(=O)N[CH]1[CH](O[CH](CO)[CH](O)[CH]1OC(=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
SMILES	OpenEye OEToolkits	1.7.2	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O
Canonical SMILES	CACTVS	3.370	CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1OC(=C)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14+,15-,16-,17-,19-/m1/s1
InChIKey	InChI	1.03	BEGZZYPUNCJHKP-ZDFMKFTCSA-N

Related Resource References

Resource Name	Reference
PubChem	56684138

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