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

C22H28N6O4S — CID 91117150

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (PubChem CID 91117150) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• PubChem CID: 91117150
• Molecular Formula: C22H28N6O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.19
• IUPAC Name: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
• SMILES: CCCSc1nc(NC2CC2c2ccc(O)cc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H28N6O4S/c1-2-7-33-22-24-20(23-15-9-14(15)11-3-5-13(30)6-4-11)17-21(25-22)28(27-26-17)16-8-12(10-29)18(31)19(16)32/h3-6,12,14-16,18-19,29-32H,2,7-10H2,1H3,(H,23,24,25)/t12-,14?,15?,16-,18-,19+/m1/s1
• InChIKey: LOEVMYBANRQMDG-TZCJDDLBSA-N
• XLogP: 1.67
• TPSA: 149.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol (CID 91117150) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)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-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is CCCSc1nc(NC2CC2c2ccc(O)cc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1.

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

The InChIKey is LOEVMYBANRQMDG-TZCJDDLBSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-2-7-33-22-24-20(23-15-9-14(15)11-3-5-13(30)6-4-11)17-21(25-22)28(27-26-17)16-8-12(10-29)18(31)19(16)32/h3-6,12,14-16,18-19,29-32H,2,7-10H2,1H3,(H,23,24,25)/t12-,14?,15?,16-,18-,19+/m1/s1.

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol has a molecular weight of 472.57 g/mol, XLogP of 1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[7-[[2-(4-hydroxyphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 91117150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).