LR7

[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate

Created: 2019-03-12
Last modified:  2020-01-29

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count9
Bond Count76
Aromatic Bond Count0
2D diagram of LR7
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Chemical Component Summary

Name[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{R})-3-(hex-5-ynoylamino)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
FormulaC21 H31 N3 O17 P2
Molecular Weight659.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1C=CN(C(N1)=O)C2C(C(C(O2)COP(O)(OP(=O)(O)OC3OC(CO)C(C(O)C3NC(=O)CCCC#C)O)=O)O)O
SMILESCACTVS3.385OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](NC(=O)CCCC#C)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C#CCCCC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H](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)[C@H](NC(=O)CCCC#C)[C@@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C#CCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
InChIInChI1.03 InChI=1S/C21H31N3O17P2/c1-2-3-4-5-12(26)22-14-17(30)15(28)10(8-25)39-20(14)40-43(35,36)41-42(33,34)37-9-11-16(29)18(31)19(38-11)24-7-6-13(27)23-21(24)32/h1,6-7,10-11,14-20,25,28-31H,3-5,8-9H2,(H,22,26)(H,33,34)(H,35,36)(H,23,27,32)/t10-,11-,14-,15+,16-,17-,18-,19-,20-/m1/s1
InChIKeyInChI1.03 SPUYDPWWABYYLH-SSBRDYMUSA-N

Related Resource References

Resource NameReference
PubChem 145864188