(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

C17H25N5O4S — CID 71526429

IUPAC(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(OCC)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C17H25N5O4S/c1-5-7-27-16-18-14-11(15(19-16)24-6-2)20-21-22(14)9-8-10(23)13-12(9)25-17(3,4)26-13/h9-10,12-13,23H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1
InChIKeyQYSYUYTUWUDGNI-RSLMWUCJSA-N
MW395.49 g/mol
LogP1.95
Rot. Bonds6

About (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol

(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 71526429) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID71526429
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(OCC)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C17H25N5O4S/c1-5-7-27-16-18-14-11(15(19-16)24-6-2)20-21-22(14)9-8-10(23)13-12(9)25-17(3,4)26-13/h9-10,12-13,23H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1
InChIKeyQYSYUYTUWUDGNI-RSLMWUCJSA-N
XLogP1.95
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 71526429) is (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(OCC)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is QYSYUYTUWUDGNI-RSLMWUCJSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-5-7-27-16-18-14-11(15(19-16)24-6-2)20-21-22(14)9-8-10(23)13-12(9)25-17(3,4)26-13/h9-10,12-13,23H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 395.49 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 71526429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).