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

C25H27N5O4S — CID 90393621

IUPAC(3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Oc2ccc3ccccc3c2)c2nnn(C3C[C@H](O)[C@H]4OC(C)(C)O[C@@H]34)c2n1
InChIInChI=1S/C25H27N5O4S/c1-4-11-35-24-26-22-19(23(27-24)32-16-10-9-14-7-5-6-8-15(14)12-16)28-29-30(22)17-13-18(31)21-20(17)33-25(2,3)34-21/h5-10,12,17-18,20-21,31H,4,11,13H2,1-3H3/t17?,18-,20-,21+/m0/s1
InChIKeyLLHSLYOYODMYDN-FTPFQEDHSA-N
MW493.59 g/mol
LogP4.49
Rot. Bonds6

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

(3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (PubChem CID 90393621) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
PubChem CID90393621
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name(3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
SMILESCCCSc1nc(Oc2ccc3ccccc3c2)c2nnn(C3C[C@H](O)[C@H]4OC(C)(C)O[C@@H]34)c2n1
InChIInChI=1S/C25H27N5O4S/c1-4-11-35-24-26-22-19(23(27-24)32-16-10-9-14-7-5-6-8-15(14)12-16)28-29-30(22)17-13-18(31)21-20(17)33-25(2,3)34-21/h5-10,12,17-18,20-21,31H,4,11,13H2,1-3H3/t17?,18-,20-,21+/m0/s1
InChIKeyLLHSLYOYODMYDN-FTPFQEDHSA-N
XLogP4.49
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-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,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol (CID 90393621) is (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is CCCSc1nc(Oc2ccc3ccccc3c2)c2nnn(C3C[C@H](O)[C@H]4OC(C)(C)O[C@@H]34)c2n1.
What is the InChIKey of (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is LLHSLYOYODMYDN-FTPFQEDHSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-4-11-35-24-26-22-19(23(27-24)32-16-10-9-14-7-5-6-8-15(14)12-16)28-29-30(22)17-13-18(31)21-20(17)33-25(2,3)34-21/h5-10,12,17-18,20-21,31H,4,11,13H2,1-3H3/t17?,18-,20-,21+/m0/s1.
What are the key properties of (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol?
(3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 493.59 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2-dimethyl-6-(7-naphthalen-2-yloxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 90393621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).