(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

C24H32N6O3S — CID 91148930

About (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 91148930) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• PubChem CID: 91148930
• Molecular Formula: C24H32N6O3S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.23
• IUPAC Name: (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• SMILES: CCCSc1nc(NC2CC2c2cccc(C)c2)c2nnn([C@@H]3C[C@H](CCO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C24H32N6O3S/c1-3-9-34-24-26-22(25-17-12-16(17)14-6-4-5-13(2)10-14)19-23(27-24)30(29-28-19)18-11-15(7-8-31)20(32)21(18)33/h4-6,10,15-18,20-21,31-33H,3,7-9,11-12H2,1-2H3,(H,25,26,27)/t15-,16?,17?,18+,20+,21-/m0/s1
• InChIKey: LXVNNEACLXNOPT-PEAZFXMVSA-N
• XLogP: 2.67
• TPSA: 129.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 91148930) is (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

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

The canonical SMILES for (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is CCCSc1nc(NC2CC2c2cccc(C)c2)c2nnn([C@@H]3C[C@H](CCO)[C@@H](O)[C@H]3O)c2n1.

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

The InChIKey is LXVNNEACLXNOPT-PEAZFXMVSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-3-9-34-24-26-22(25-17-12-16(17)14-6-4-5-13(2)10-14)19-23(27-24)30(29-28-19)18-11-15(7-8-31)20(32)21(18)33/h4-6,10,15-18,20-21,31-33H,3,7-9,11-12H2,1-2H3,(H,25,26,27)/t15-,16?,17?,18+,20+,21-/m0/s1.

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

(1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 484.63 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-(2-hydroxyethyl)-5-[7-[[2-(3-methylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 91148930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).