Structural Complex
Chemical ID: A1JLN
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 3-azanyl-4-oxidanyl-benzoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(O[PH](=O)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)c1ccccc1
InChI: InChI=1S/C17H17N4O5P/c22-17(12-4-2-1-3-5-12)26-27(23)24-9-13-6-7-15(25-13)21-11-20-14-8-18-10-19-16(14)21/h1-5,8,10-11,13,15,27H,6-7,9H2/t13-,15+/m0/s1
InChI Key: NTIDYBKLUIIUDM-DZGCQCFKSA-N
Physiochemical Descriptor:
Formula: C17 H19 N6 O9 P
Molecular weight: 482.341
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 6
Rotatable Bonds: 12
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 3-azanyl-4-oxidanyl-benzoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C17H19N6O9P/c18-8-3-7(1-2-9(8)24)17(27)32-33(28,29)30-4-10-12(25)13(26)16(31-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
InChIKey InChI 1.06 RAKNJTPSSKGACV-XNIJJKJLSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1cc(ccc1O)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
SMILES CACTVS 3.385 Nc1cc(ccc1O)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
Chemical Database Mapping
Database Reference ID
PubChem 122706272
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