(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

C26H31N3O8S — CID 11855021

About (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (PubChem CID 11855021) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
• PubChem CID: 11855021
• Molecular Formula: C26H31N3O8S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(SC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O
• InChI: InChI=1S/C21H25N3O3S.C5H6O5/c1-4-27-19-8-14-15-7-13(25)5-6-17(15)24-20(16(14)9-18(19)26-2)12-10-22-21(28-3)23-11-12;6-3(5(9)10)1-2-4(7)8/h8-11,13,15,17,25H,4-7H2,1-3H3;1-2H2,(H,7,8)(H,9,10)/t13-,15-,17-;/m1./s1
• InChIKey: PZSQTGXCBSIHCA-YOLHSKTNSA-N
• XLogP: 2.96
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid (CID 11855021) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid.

What is the SMILES notation for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is CCOc1cc2c(cc1OC)C(c1cnc(SC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)CCC(=O)C(=O)O.

What is the InChIKey of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

The InChIKey is PZSQTGXCBSIHCA-YOLHSKTNSA-N. The full InChI is InChI=1S/C21H25N3O3S.C5H6O5/c1-4-27-19-8-14-15-7-13(25)5-6-17(15)24-20(16(14)9-18(19)26-2)12-10-22-21(28-3)23-11-12;6-3(5(9)10)1-2-4(7)8/h8-11,13,15,17,25H,4-7H2,1-3H3;1-2H2,(H,7,8)(H,9,10)/t13-,15-,17-;/m1./s1.

What are the key properties of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid?

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid has a molecular weight of 545.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methylsulfanylpyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;2-oxopentanedioic acid is sourced from PubChem (CID 11855021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).