Structural Complex
Chemical ID: A1MBI
IUPAC Name: (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C13 H14 N7 O2 S
Molecular weight: 332.361
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C13H14N7O2S/c1-2-6-4-20(12-8(6)11(14)16-5-17-12)13-10(22)9(21)7(23-13)3-18-19-15/h1,4-5,7,9-10,13,15,21-22H,3H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKey InChI 1.06 SWJQLMXHXWDGJB-QYVSTXNMSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2n(cc(C#C)c12)[C@@H]3S[C@H](CN=[N]=N)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2n(cc(C#C)c12)[CH]3S[CH](CN=[N]=N)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](S3)CN=[N]=N)O)O
SMILES OpenEye OEToolkits 2.0.7 C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(S3)CN=[N]=N)O)O
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