2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate

C36H48F2N6O8S — CID 123384136

About 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate (PubChem CID 123384136) has the molecular formula C36H48F2N6O8S and a molecular weight of 762.88 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate.

Molecular Properties

• Compound Name: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate
• PubChem CID: 123384136
• Molecular Formula: C36H48F2N6O8S
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.32
• IUPAC Name: 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate
• SMILES: CCCSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C36H48F2N6O8S/c1-10-15-53-31-39-29(43(32(45)51-34(2,3)4)23-17-20(23)19-11-12-21(37)22(38)16-19)26-30(40-31)44(42-41-26)24-18-25(28-27(24)49-36(8,9)50-28)47-13-14-48-33(46)52-35(5,6)7/h11-12,16,20,23-25,27-28H,10,13-15,17-18H2,1-9H3/t20-,23+,24+,25-,27-,28+/m0/s1
• InChIKey: UPNGKQMLISXUHD-MLBWQBFESA-N
• XLogP: 7.10
• TPSA: 149.25 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate?

The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate (CID 123384136) is 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate.

What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate?

The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate is CCCSc1nc(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCOC(=O)OC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate?

The InChIKey is UPNGKQMLISXUHD-MLBWQBFESA-N. The full InChI is InChI=1S/C36H48F2N6O8S/c1-10-15-53-31-39-29(43(32(45)51-34(2,3)4)23-17-20(23)19-11-12-21(37)22(38)16-19)26-30(40-31)44(42-41-26)24-18-25(28-27(24)49-36(8,9)50-28)47-13-14-48-33(46)52-35(5,6)7/h11-12,16,20,23-25,27-28H,10,13-15,17-18H2,1-9H3/t20-,23+,24+,25-,27-,28+/m0/s1.

What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate?

2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate has a molecular weight of 762.88 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)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]oxy]ethyl tert-butyl carbonate is sourced from PubChem (CID 123384136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).