Structural Complex
Chemical ID: A1EJJ
IUPAC Name: [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OC[C@@H]1CCCO1)O[PH](=O)OC[C@@H]1CC[C@H](c2c[nH]c3cncnc23)O1
InChI: InChI=1S/C16H23N3O7P2/c20-27(23-8-11-2-1-5-22-11)26-28(21)24-9-12-3-4-15(25-12)13-6-18-14-7-17-10-19-16(13)14/h6-7,10-12,15,18,27-28H,1-5,8-9H2/t11-,12-,15+/m0/s1
InChI Key: MITIJVDIVCZOAS-SLEUVZQESA-N
Physiochemical Descriptor:
Formula: C16 H24 N4 O14 P2
Molecular weight: 558.328
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 9
Rotatable Bonds: 17
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C16H24N4O14P2/c17-15-9-8(19-4-20-15)5(1-18-9)14-12(23)10(21)6(32-14)2-30-35(26,27)34-36(28,29)31-3-7-11(22)13(24)16(25)33-7/h1,4,6-7,10-14,16,18,21-25H,2-3H2,(H,26,27)(H,28,29)(H2,17,19,20)/t6-,7-,10-,11-,12-,13-,14+,16+/m1/s1
InChIKey InChI 1.06 OTAOKDBQHDLBAB-RXFQNIHHSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1ncnc2c1[nH]cc2[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
SMILES CACTVS 3.385 Nc1ncnc2c1[nH]cc2[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c(c2c([nH]1)c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1c(c2c([nH]1)c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O
Feedback Form
Name
Email
Institute
Feedback