(1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol

C21H22F2N6O2S — CID 71607666

About (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol

(1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol (PubChem CID 71607666) has the molecular formula C21H22F2N6O2S and a molecular weight of 460.51 g/mol. Its IUPAC name is (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol
• PubChem CID: 71607666
• Molecular Formula: C21H22F2N6O2S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.15
• IUPAC Name: (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol
• SMILES: CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C21H22F2N6O2S/c1-2-7-32-21-25-19(24-14-9-11(14)10-3-4-12(22)13(23)8-10)17-20(26-21)29(28-27-17)15-5-6-16(30)18(15)31/h3-6,8,11,14-16,18,30-31H,2,7,9H2,1H3,(H,24,25,26)/t11-,14+,15+,16+,18-/m0/s1
• InChIKey: JMLLYABYZDIYPB-BTNRLSLSSA-N
• XLogP: 2.80
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol?

The IUPAC name of (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol (CID 71607666) is (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol.

What is the SMILES notation for (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol?

The canonical SMILES for (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C=C[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol?

The InChIKey is JMLLYABYZDIYPB-BTNRLSLSSA-N. The full InChI is InChI=1S/C21H22F2N6O2S/c1-2-7-32-21-25-19(24-14-9-11(14)10-3-4-12(22)13(23)8-10)17-20(26-21)29(28-27-17)15-5-6-16(30)18(15)31/h3-6,8,11,14-16,18,30-31H,2,7,9H2,1H3,(H,24,25,26)/t11-,14+,15+,16+,18-/m0/s1.

What are the key properties of (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol?

(1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol has a molecular weight of 460.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-3-ene-1,2-diol is sourced from PubChem (CID 71607666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).