(1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

C22H27ClN6O4S — CID 90958316

About (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol

(1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (PubChem CID 90958316) has the molecular formula C22H27ClN6O4S and a molecular weight of 507.02 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• PubChem CID: 90958316
• Molecular Formula: C22H27ClN6O4S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.15
• IUPAC Name: (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• SMILES: CCCSc1nc(NC2CC2c2ccc(OC)c(Cl)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H27ClN6O4S/c1-3-6-34-22-25-20(24-13-8-11(13)10-4-5-16(33-2)12(23)7-10)17-21(26-22)29(28-27-17)14-9-15(30)19(32)18(14)31/h4-5,7,11,13-15,18-19,30-32H,3,6,8-9H2,1-2H3,(H,24,25,26)/t11?,13?,14-,15+,18+,19-/m1/s1
• InChIKey: KYGMVILXLAWRJV-QEYJRFBFSA-N
• XLogP: 2.38
• TPSA: 138.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The IUPAC name of (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (CID 90958316) is (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol.

What is the SMILES notation for (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The canonical SMILES for (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is CCCSc1nc(NC2CC2c2ccc(OC)c(Cl)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The InChIKey is KYGMVILXLAWRJV-QEYJRFBFSA-N. The full InChI is InChI=1S/C22H27ClN6O4S/c1-3-6-34-22-25-20(24-13-8-11(13)10-4-5-16(33-2)12(23)7-10)17-21(26-22)29(28-27-17)14-9-15(30)19(32)18(14)31/h4-5,7,11,13-15,18-19,30-32H,3,6,8-9H2,1-2H3,(H,24,25,26)/t11?,13?,14-,15+,18+,19-/m1/s1.

What are the key properties of (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

(1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol has a molecular weight of 507.02 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-4-[7-[[2-(3-chloro-4-methoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is sourced from PubChem (CID 90958316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).