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

C23H30N6O5S — CID 90852828

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

(1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (PubChem CID 90852828) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is (1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• PubChem CID: 90852828
• Molecular Formula: C23H30N6O5S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.20
• IUPAC Name: (1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
• SMILES: CCCSc1nc(NC2CC2c2ccc(OC)c(OC)c2)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C23H30N6O5S/c1-4-7-35-23-25-21(24-13-9-12(13)11-5-6-16(33-2)17(8-11)34-3)18-22(26-23)29(28-27-18)14-10-15(30)20(32)19(14)31/h5-6,8,12-15,19-20,30-32H,4,7,9-10H2,1-3H3,(H,24,25,26)/t12?,13?,14-,15+,19+,20-/m1/s1
• InChIKey: NYNMWWONRRQWSU-PVYLLGNWSA-N
• XLogP: 1.74
• TPSA: 147.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol (CID 90852828) is (1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is CCCSc1nc(NC2CC2c2ccc(OC)c(OC)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-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol?

The InChIKey is NYNMWWONRRQWSU-PVYLLGNWSA-N. The full InChI is InChI=1S/C23H30N6O5S/c1-4-7-35-23-25-21(24-13-9-12(13)11-5-6-16(33-2)17(8-11)34-3)18-22(26-23)29(28-27-18)14-10-15(30)20(32)19(14)31/h5-6,8,12-15,19-20,30-32H,4,7,9-10H2,1-3H3,(H,24,25,26)/t12?,13?,14-,15+,19+,20-/m1/s1.

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

(1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol has a molecular weight of 502.60 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-4-[7-[[2-(3,4-dimethoxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol is sourced from PubChem (CID 90852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).