[(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate

C35H47FN6O7S — CID 167062494

About [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate

[(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate (PubChem CID 167062494) has the molecular formula C35H47FN6O7S and a molecular weight of 714.86 g/mol. Its IUPAC name is [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate
• PubChem CID: 167062494
• Molecular Formula: C35H47FN6O7S
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.32
• IUPAC Name: [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate
• SMILES: CCCSc1nc(N(C(=O)OC(C)(C)C)C2CC2c2ccc(C)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C35H47FN6O7S/c1-11-14-50-30-37-28(41(31(43)48-33(3,4)5)22-16-20(22)19-13-12-18(2)21(36)15-19)25-29(38-30)42(40-39-25)23-17-24(45-32(44)49-34(6,7)8)27-26(23)46-35(9,10)47-27/h12-13,15,20,22-24,26-27H,11,14,16-17H2,1-10H3/t20?,22?,23-,24+,26+,27-/m1/s1
• InChIKey: TUMHPBBIGFCQIK-YLRWBTQASA-N
• XLogP: 7.25
• TPSA: 140.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate?

The IUPAC name of [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate (CID 167062494) is [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate.

What is the SMILES notation for [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate?

The canonical SMILES for [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate is CCCSc1nc(N(C(=O)OC(C)(C)C)C2CC2c2ccc(C)c(F)c2)c2nnn([C@@H]3C[C@H](OC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate?

The InChIKey is TUMHPBBIGFCQIK-YLRWBTQASA-N. The full InChI is InChI=1S/C35H47FN6O7S/c1-11-14-50-30-37-28(41(31(43)48-33(3,4)5)22-16-20(22)19-13-12-18(2)21(36)15-19)25-29(38-30)42(40-39-25)23-17-24(45-32(44)49-34(6,7)8)27-26(23)46-35(9,10)47-27/h12-13,15,20,22-24,26-27H,11,14,16-17H2,1-10H3/t20?,22?,23-,24+,26+,27-/m1/s1.

What are the key properties of [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate?

[(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate has a molecular weight of 714.86 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,6aS)-6-[7-[[2-(3-fluoro-4-methylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] tert-butyl carbonate is sourced from PubChem (CID 167062494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).