[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

C19H26BrN5O4S — CID 142649052

IUPAC[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCCCCSc1nc(Br)c2nnn(C3CC(COC(C)=O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C19H26BrN5O4S/c1-5-6-7-30-18-21-16(20)13-17(22-18)25(24-23-13)12-8-11(9-27-10(2)26)14-15(12)29-19(3,4)28-14/h11-12,14-15H,5-9H2,1-4H3
InChIKeyGZDSJUHATVWWIE-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.52
Rot. Bonds7

About [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 142649052) has the molecular formula C19H26BrN5O4S and a molecular weight of 500.42 g/mol. Its IUPAC name is [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
PubChem CID142649052
Molecular FormulaC19H26BrN5O4S
Molecular Weight500.42 g/mol
Exact Mass499.09
IUPAC Name[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCCCCSc1nc(Br)c2nnn(C3CC(COC(C)=O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C19H26BrN5O4S/c1-5-6-7-30-18-21-16(20)13-17(22-18)25(24-23-13)12-8-11(9-27-10(2)26)14-15(12)29-19(3,4)28-14/h11-12,14-15H,5-9H2,1-4H3
InChIKeyGZDSJUHATVWWIE-UHFFFAOYSA-N
XLogP3.52
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (CID 142649052) is [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is CCCCSc1nc(Br)c2nnn(C3CC(COC(C)=O)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is GZDSJUHATVWWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O4S/c1-5-6-7-30-18-21-16(20)13-17(22-18)25(24-23-13)12-8-11(9-27-10(2)26)14-15(12)29-19(3,4)28-14/h11-12,14-15H,5-9H2,1-4H3.
What are the key properties of [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
[4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 500.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 142649052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).