Structural Complex
Chemical ID: GA7
IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=[PH](OCC[C@H]1CCCCO1)OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1
InChI: InChI=1S/C17H25N4O5P/c22-27(24-8-6-13-3-1-2-7-23-13)25-10-14-4-5-16(26-14)21-12-20-15-9-18-11-19-17(15)21/h9,11-14,16,27H,1-8,10H2/t13-,14+,16-/m1/s1
InChI Key: WIGYQMPORGOTOX-IJEWVQPXSA-N
Physiochemical Descriptor:
Formula: C20 H32 N5 O13 P
Molecular weight: 581.468
Hydrogen Bond Acceptor: 18
Hydrogen Bond Donor: 9
Rotatable Bonds: 20
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 12.01 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{R})-1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]propan-2-yl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N
InChI InChI 1.03 InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1
InChIKey InChI 1.03 KMYAQBXCNBRSNR-VHKXYEKJSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](C[C@@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
SMILES CACTVS 3.385 C[CH](C[CH]1O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]1O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C[C@H](C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
SMILES OpenEye OEToolkits 2.0.6 CC(CC1C(C(C(C(O1)C(CO)O)O)O)O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Chemical Database Mapping
Database Reference ID
PubChem 102595327
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