Structural Complex
Chemical ID: A1ER0
IUPAC Name: N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-2-azanyl-ethanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(Nc2nccc(O[C@@H]3CO[C@@H]4CCO[C@@H]43)n2)cc1
InChI: InChI=1S/C16H17N3O3/c1-2-4-11(5-3-1)18-16-17-8-6-14(19-16)22-13-10-21-12-7-9-20-15(12)13/h1-6,8,12-13,15H,7,9-10H2,(H,17,18,19)/t12-,13-,15+/m1/s1
InChI Key: HNSRAIKEWVTVLV-NFAWXSAZSA-N
Physiochemical Descriptor:
Formula: C24 H34 Cl N7 O5
Molecular weight: 536.024
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 16
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-3-methoxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloranyl-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]-2-azanyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H34ClN7O5/c1-31(2)7-8-32(3)17-6-5-14(9-16(17)29-20(33)10-26)28-24-27-11-15(25)23(30-24)37-19-13-36-21-18(34-4)12-35-22(19)21/h5-6,9,11,18-19,21-22H,7-8,10,12-13,26H2,1-4H3,(H,29,33)(H,27,28,30)/t18-,19-,21-,22-/m1/s1
InChIKey InChI 1.06 MSCASMOGANVWIT-UGESXGAOSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)CN)c4)ncc3Cl
SMILES CACTVS 3.385 CO[CH]1CO[CH]2[CH](CO[CH]12)Oc3nc(Nc4ccc(N(C)CCN(C)C)c(NC(=O)CN)c4)ncc3Cl
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(C)CCN(C)c1ccc(cc1NC(=O)CN)Nc2ncc(c(n2)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC)Cl
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN(C)c1ccc(cc1NC(=O)CN)Nc2ncc(c(n2)OC3COC4C3OCC4OC)Cl
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