2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide

C23H29N7O4S — CID 90700733

About 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide

2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide (PubChem CID 90700733) has the molecular formula C23H29N7O4S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide.

Molecular Properties

• Compound Name: 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide
• PubChem CID: 90700733
• Molecular Formula: C23H29N7O4S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide
• SMILES: CCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](OCC(N)=O)[C@H](O)[C@@H]3O)c2n1
• InChI: InChI=1S/C23H29N7O4S/c1-2-8-35-23-26-21(25-14-9-13(14)12-6-4-3-5-7-12)18-22(27-23)30(29-28-18)15-10-16(20(33)19(15)32)34-11-17(24)31/h3-7,13-16,19-20,32-33H,2,8-11H2,1H3,(H2,24,31)(H,25,26,27)/t13?,14?,15-,16+,19+,20-/m0/s1
• InChIKey: SOWGKMVSLXGFMC-YISRIQPZSA-N
• XLogP: 1.23
• TPSA: 161.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide?

The IUPAC name of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide (CID 90700733) is 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide.

What is the SMILES notation for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide?

The canonical SMILES for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide is CCCSc1nc(NC2CC2c2ccccc2)c2nnn([C@H]3C[C@@H](OCC(N)=O)[C@H](O)[C@@H]3O)c2n1.

What is the InChIKey of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide?

The InChIKey is SOWGKMVSLXGFMC-YISRIQPZSA-N. The full InChI is InChI=1S/C23H29N7O4S/c1-2-8-35-23-26-21(25-14-9-13(14)12-6-4-3-5-7-12)18-22(27-23)30(29-28-18)15-10-16(20(33)19(15)32)34-11-17(24)31/h3-7,13-16,19-20,32-33H,2,8-11H2,1H3,(H2,24,31)(H,25,26,27)/t13?,14?,15-,16+,19+,20-/m0/s1.

What are the key properties of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide?

2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide has a molecular weight of 499.60 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide is sourced from PubChem (CID 90700733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).