Structural Complex
Chemical ID: M2A
IUPAC Name: [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(O[C@@H]1CCO[C@H]1n1cnc2cncnc21)c1ccccc1
InChI: InChI=1S/C16H14N4O3/c21-16(11-4-2-1-3-5-11)23-13-6-7-22-15(13)20-10-19-12-8-17-9-18-14(12)20/h1-5,8-10,13,15H,6-7H2/t13-,15-/m1/s1
InChI Key: UZJAYLVRMBTWAK-UKRRQHHQSA-N
Physiochemical Descriptor:
Formula: C18 H22 N6 O11 P2
Molecular weight: 560.348
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 6
Rotatable Bonds: 15
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.4 [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1
InChIKey InChI 1.03 FYQOZQIQCITNBC-ZCTGUTNYSA-N
SMILES_CANONICAL CACTVS 3.385 CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34
SMILES CACTVS 3.385 CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.4 CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O
SMILES OpenEye OEToolkits 2.0.4 CNc1ccccc1C(=O)OC2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 98754224
ZINC ZINC000106591093
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