Structural Complex
Chemical ID: 6JR
IUPAC Name: 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1c2ncn([C@H]3C[C@@H]4O[PH](=O)OC[C@H]4O3)c2[nH]c2nc(-c3ccccc3)cn12
InChI: InChI=1S/C18H16N5O5P/c24-17-15-16(21-18-20-11(7-22(17)18)10-4-2-1-3-5-10)23(9-19-15)14-6-12-13(27-14)8-26-29(25)28-12/h1-5,7,9,12-14,29H,6,8H2,(H,20,21)/t12-,13+,14+/m0/s1
InChI Key: KIJVJPBOIIEMNT-BFHYXJOUSA-N
Physiochemical Descriptor:
Formula: C18 H16 N5 O7 P
Molecular weight: 445.323
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 4
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 12.01 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one
OpenEye OEToolkits 2.0.4 3-[(4~{a}~{R},6~{R},7~{R},7~{a}~{S})-2,7-bis(oxidanyl)-2-oxidanylidene-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-4~{H}-imidazo[1,2-a]purin-9-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O
InChI InChI 1.03 InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1
InChIKey InChI 1.03 TVSIKYJKUPRIDV-LSCFUAHRSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
SMILES CACTVS 3.385 O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.4 c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4[C@H]5[C@@H]([C@H]6[C@H](O5)COP(=O)(O6)O)O)C3=O
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4C5C(C6C(O5)COP(=O)(O6)O)O)C3=O
Chemical Database Mapping
Database Reference ID
PubChem 11857870
ZINC ZINC000101148330
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