Structural Complex
Chemical ID: A1C96
IUPAC Name: 1-(5-O-{3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]propyl}-alpha-L-lyxofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccn([C@H]2CC[C@H](COCCCN3CCCCC3)O2)c(=O)[nH]1
InChI: InChI=1S/C17H27N3O4/c21-15-7-11-20(17(22)18-15)16-6-5-14(24-16)13-23-12-4-10-19-8-2-1-3-9-19/h7,11,14,16H,1-6,8-10,12-13H2,(H,18,21,22)/t14-,16-/m1/s1
InChI Key: GGSOQWHCDPFXHG-GDBMZVCRSA-N
Physiochemical Descriptor:
Formula: C18 H29 N3 O9
Molecular weight: 431.438
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 6
Rotatable Bonds: 13
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 14.52 1-(5-O-{3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-1-yl]propyl}-alpha-L-lyxofuranosyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 3.1.0.0 1-[(2~{R},3~{R},4~{S},5~{S})-5-[3-[(3~{R},4~{R},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-1-yl]propoxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OCC1CN(CC(O)C1O)CCCOCC1OC(N2C=CC(=O)NC2=O)C(O)C1O
InChI InChI 1.06 InChI=1S/C18H29N3O9/c22-8-10-6-20(7-11(23)14(10)25)3-1-5-29-9-12-15(26)16(27)17(30-12)21-4-2-13(24)19-18(21)28/h2,4,10-12,14-17,22-23,25-27H,1,3,5-9H2,(H,19,24,28)/t10-,11-,12+,14-,15-,16-,17-/m1/s1
InChIKey InChI 1.06 MGEPCFPYOIJOCC-VBVLKBEGSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1CN(CCCOC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C[C@@H](O)[C@@H]1O
SMILES CACTVS 3.385 OC[CH]1CN(CCCOC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C[CH](O)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C1[C@@H]([C@H]([C@@H](CN1CCCOC[C@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)CO
SMILES OpenEye OEToolkits 3.1.0.0 C1C(C(C(CN1CCCOCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)O)O)CO
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