[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]methanol

C17H24BrN5O3S — CID 22268929

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]methanol
SMILESCCCCSc1nc(Br)c2nnn(C3CC(CO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C17H24BrN5O3S/c1-4-5-6-27-16-19-14(18)11-15(20-16)23(22-21-11)10-7-9(8-24)12-13(10)26-17(2,3)25-12/h9-10,12-13,24H,4-8H2,1-3H3
InChIKeyHMGCZZOFYJVGGD-UHFFFAOYSA-N
MW458.38 g/mol
LogP2.95
Rot. Bonds6

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]methanol

[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]methanol (PubChem CID 22268929) has the molecular formula C17H24BrN5O3S and a molecular weight of 458.38 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]methanol.

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]methanol
PubChem CID22268929
Molecular FormulaC17H24BrN5O3S
Molecular Weight458.38 g/mol
Exact Mass457.08
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]methanol
SMILESCCCCSc1nc(Br)c2nnn(C3CC(CO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C17H24BrN5O3S/c1-4-5-6-27-16-19-14(18)11-15(20-16)23(22-21-11)10-7-9(8-24)12-13(10)26-17(2,3)25-12/h9-10,12-13,24H,4-8H2,1-3H3
InChIKeyHMGCZZOFYJVGGD-UHFFFAOYSA-N
XLogP2.95
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]methanol with MolForge

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Related Compounds

[(3aS,4R,6R,6aR)-4-(7-amino-5-butylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 22973214
[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
[4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 18924939
(4S,6R)-6-(7-chloro-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 90269340
6-(7-amino-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 22268920
[4-[7-(butylamino)-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 21190518
(3aS,4R,6aR)-6-[5-butylsulfanyl-7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 91221293
2-[[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 21035774
(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
3-[(3aR,4S,6R,6aS)-6-(iodomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N-[(1S,2S)-2-phenylcyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 57288131
(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
3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid
CID 56609390

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]methanol?
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]methanol (CID 22268929) 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]methanol.
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]methanol?
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]methanol is CCCCSc1nc(Br)c2nnn(C3CC(CO)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]methanol?
The InChIKey is HMGCZZOFYJVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O3S/c1-4-5-6-27-16-19-14(18)11-15(20-16)23(22-21-11)10-7-9(8-24)12-13(10)26-17(2,3)25-12/h9-10,12-13,24H,4-8H2,1-3H3.
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]methanol?
[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]methanol has a molecular weight of 458.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]methanol is sourced from PubChem (CID 22268929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).