(3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C16H20ClN5O3S — CID 59864756

About (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 59864756) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

• Compound Name: (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
• PubChem CID: 59864756
• Molecular Formula: C16H20ClN5O3S
• Molecular Weight: 397.89 g/mol
• Exact Mass: 397.10
• IUPAC Name: (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
• SMILES: CCCSc1nc(Cl)c2nnn([C@@H]3C=C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1
• InChI: InChI=1S/C16H20ClN5O3S/c1-4-7-26-15-18-13(17)10-14(19-15)22(21-20-10)8-5-6-9(23)12-11(8)24-16(2,3)25-12/h5-6,8-9,11-12,23H,4,7H2,1-3H3/t8-,9+,11+,12-/m1/s1
• InChIKey: ZKXUGQYBVBAFIU-LLHIFLOGSA-N
• XLogP: 2.37
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.89
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?

The IUPAC name of (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 59864756) is (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

What is the SMILES notation for (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?

The canonical SMILES for (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CCCSc1nc(Cl)c2nnn([C@@H]3C=C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1.

What is the InChIKey of (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?

The InChIKey is ZKXUGQYBVBAFIU-LLHIFLOGSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-4-7-26-15-18-13(17)10-14(19-15)22(21-20-10)8-5-6-9(23)12-11(8)24-16(2,3)25-12/h5-6,8-9,11-12,23H,4,7H2,1-3H3/t8-,9+,11+,12-/m1/s1.

What are the key properties of (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?

(3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 397.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7R,7aS)-7-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 59864756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).