J4T

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Summary

Name:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula:C20 H29 N6 O9 P
Formal charge:0
Molecular weight:528.453 Da
Component type:DNA linking

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H29N6O9P/c1-19(2)7-11(20(3,4)26(19)30)8-24-9-12(22-23-24)15-16(28)13(10-34-36(31,32)33)35-17(15)25-6-5-14(27)21-18(25)29/h5-7,9,13,15-17,28,30H,8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
InChIKeyInChI1.03PFKJUQRURFIYIT-MWQQHZPXSA-N
SMILES_CANONICALCACTVS3.385CC1(C)C=C(Cn2cc(nn2)[C@@H]3[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]3N4C=CC(=O)NC4=O)C(C)(C)N1O
SMILESCACTVS3.385CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O)C(C)(C)N1O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C
SMILESOpenEye OEToolkits2.0.6CC1(C=C(C(N1O)(C)C)Cn2cc(nn2)C3C(C(OC3N4C=CC(=O)NC4=O)COP(=O)(O)O)O)C