methyl 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]acetate

C32H40F2N6O7S — CID 71516001

About methyl 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]acetate

methyl 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]acetate (PubChem CID 71516001) has the molecular formula C32H40F2N6O7S and a molecular weight of 690.77 g/mol. Its IUPAC name is methyl 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]acetate.

Molecular Properties

• Compound Name: methyl 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]acetate
• PubChem CID: 71516001
• Molecular Formula: C32H40F2N6O7S
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.26
• IUPAC Name: methyl 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]acetate
• 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](OCC(=O)OC)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C32H40F2N6O7S/c1-8-11-48-29-35-27(39(30(42)47-31(2,3)4)20-13-17(20)16-9-10-18(33)19(34)12-16)24-28(36-29)40(38-37-24)21-14-22(44-15-23(41)43-7)26-25(21)45-32(5,6)46-26/h9-10,12,17,20-22,25-26H,8,11,13-15H2,1-7H3/t17-,20+,21+,22-,25-,26+/m0/s1
• InChIKey: PTAGAANJOGTRBZ-HDKMEDMZSA-N
• XLogP: 5.32
• TPSA: 140.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 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]acetate?

The IUPAC name of methyl 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]acetate (CID 71516001) is methyl 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]acetate.

What is the SMILES notation for methyl 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]acetate?

The canonical SMILES for methyl 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]acetate 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](OCC(=O)OC)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of methyl 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]acetate?

The InChIKey is PTAGAANJOGTRBZ-HDKMEDMZSA-N. The full InChI is InChI=1S/C32H40F2N6O7S/c1-8-11-48-29-35-27(39(30(42)47-31(2,3)4)20-13-17(20)16-9-10-18(33)19(34)12-16)24-28(36-29)40(38-37-24)21-14-22(44-15-23(41)43-7)26-25(21)45-32(5,6)46-26/h9-10,12,17,20-22,25-26H,8,11,13-15H2,1-7H3/t17-,20+,21+,22-,25-,26+/m0/s1.

What are the key properties of methyl 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]acetate?

methyl 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]acetate has a molecular weight of 690.77 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]acetate is sourced from PubChem (CID 71516001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).