ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate

C37H50Cl2N10O10S2 — CID 160623487

About ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate

ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate (PubChem CID 160623487) has the molecular formula C37H50Cl2N10O10S2 and a molecular weight of 929.91 g/mol. Its IUPAC name is ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate
• PubChem CID: 160623487
• Molecular Formula: C37H50Cl2N10O10S2
• Molecular Weight: 929.91 g/mol
• Exact Mass: 928.25
• IUPAC Name: ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate
• SMILES: CCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@@H](O)[C@H]3O)c2n1.CCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@H]4OC5(CCCC5)O[C@H]43)c2n1
• InChI: InChI=1S/C21H28ClN5O5S.C16H22ClN5O5S/c1-3-9-33-20-23-18(22)15-19(24-20)27(26-25-15)12-10-13(30-11-14(28)29-4-2)17-16(12)31-21(32-17)7-5-6-8-21;1-3-5-28-16-18-14(17)11-15(19-16)22(21-20-11)8-6-9(13(25)12(8)24)27-7-10(23)26-4-2/h12-13,16-17H,3-11H2,1-2H3;8-9,12-13,24-25H,3-7H2,1-2H3/t12-,13+,16+,17-;8-,9+,12+,13-/m11/s1
• InChIKey: RGZOCQIBVCWJDZ-KERFGKPVSA-N
• XLogP: 4.32
• TPSA: 242.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate?

The IUPAC name of ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate (CID 160623487) is ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate.

What is the SMILES notation for ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate?

The canonical SMILES for ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate is CCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@@H](O)[C@H]3O)c2n1.CCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@H]4OC5(CCCC5)O[C@H]43)c2n1.

What is the InChIKey of ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate?

The InChIKey is RGZOCQIBVCWJDZ-KERFGKPVSA-N. The full InChI is InChI=1S/C21H28ClN5O5S.C16H22ClN5O5S/c1-3-9-33-20-23-18(22)15-19(24-20)27(26-25-15)12-10-13(30-11-14(28)29-4-2)17-16(12)31-21(32-17)7-5-6-8-21;1-3-5-28-16-18-14(17)11-15(19-16)22(21-20-11)8-6-9(13(25)12(8)24)27-7-10(23)26-4-2/h12-13,16-17H,3-11H2,1-2H3;8-9,12-13,24-25H,3-7H2,1-2H3/t12-,13+,16+,17-;8-,9+,12+,13-/m11/s1.

What are the key properties of ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate?

ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate has a molecular weight of 929.91 g/mol, XLogP of 4.32, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate is sourced from PubChem (CID 160623487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).