(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile

C17H22N6O2S — CID 70991642

IUPAC(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile
SMILESCCCSc1nc(C)c2nnn([C@@H]3C[C@H](C#N)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C17H22N6O2S/c1-5-6-26-16-19-9(2)12-15(20-16)23(22-21-12)11-7-10(8-18)13-14(11)25-17(3,4)24-13/h10-11,13-14H,5-7H2,1-4H3/t10-,11-,13-,14+/m1/s1
InChIKeyLMRWNPTVCJMAQN-OXHZDVMGSA-N
MW374.47 g/mol
LogP2.64
Rot. Bonds4

About (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile

(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile (PubChem CID 70991642) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile
PubChem CID70991642
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile
SMILESCCCSc1nc(C)c2nnn([C@@H]3C[C@H](C#N)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C17H22N6O2S/c1-5-6-26-16-19-9(2)12-15(20-16)23(22-21-12)11-7-10(8-18)13-14(11)25-17(3,4)24-13/h10-11,13-14H,5-7H2,1-4H3/t10-,11-,13-,14+/m1/s1
InChIKeyLMRWNPTVCJMAQN-OXHZDVMGSA-N
XLogP2.64
TPSA98.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile?
The IUPAC name of (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile (CID 70991642) is (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile.
What is the SMILES notation for (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile?
The canonical SMILES for (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile is CCCSc1nc(C)c2nnn([C@@H]3C[C@H](C#N)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile?
The InChIKey is LMRWNPTVCJMAQN-OXHZDVMGSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-5-6-26-16-19-9(2)12-15(20-16)23(22-21-12)11-7-10(8-18)13-14(11)25-17(3,4)24-13/h10-11,13-14H,5-7H2,1-4H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile?
(3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile has a molecular weight of 374.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-2,2-dimethyl-4-(7-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carbonitrile is sourced from PubChem (CID 70991642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).