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

C21H28ClN5O5S — CID 89036382

IUPACethyl 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
SMILESCCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@H]4OC5(CCCC5)O[C@H]43)c2n1
InChIInChI=1S/C21H28ClN5O5S/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/h12-13,16-17H,3-11H2,1-2H3/t12-,13+,16+,17-/m1/s1
InChIKeyMQQQYJLACMULRQ-OSRSDYAFSA-N
MW498.01 g/mol
LogP3.32
Rot. Bonds8

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-[(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 (PubChem CID 89036382) has the molecular formula C21H28ClN5O5S and a molecular weight of 498.01 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID89036382
Molecular FormulaC21H28ClN5O5S
Molecular Weight498.01 g/mol
Exact Mass497.15
IUPAC Nameethyl 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
SMILESCCCSc1nc(Cl)c2nnn([C@@H]3C[C@H](OCC(=O)OCC)[C@H]4OC5(CCCC5)O[C@H]43)c2n1
InChIInChI=1S/C21H28ClN5O5S/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/h12-13,16-17H,3-11H2,1-2H3/t12-,13+,16+,17-/m1/s1
InChIKeyMQQQYJLACMULRQ-OSRSDYAFSA-N
XLogP3.32
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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?
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 (CID 89036382) 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.
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?
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 is 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?
The InChIKey is MQQQYJLACMULRQ-OSRSDYAFSA-N. The full InChI is InChI=1S/C21H28ClN5O5S/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/h12-13,16-17H,3-11H2,1-2H3/t12-,13+,16+,17-/m1/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-[(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 has a molecular weight of 498.01 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 89036382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).