2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

C17H25FN5O4S+ — CID 123730723

IUPAC2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
SMILESCCCSc1nc(N)c2c(n1)[N+](C1C(F)C(OCCO)C3OC(C)(C)OC31)=N2
InChIInChI=1S/C17H24FN5O4S/c1-4-7-28-16-20-14(19)9-15(21-16)23(22-9)10-8(18)11(25-6-5-24)13-12(10)26-17(2,3)27-13/h8,10-13,19,24H,4-7H2,1-3H3/p+1
InChIKeyUQBPNPCGAIGBOC-UHFFFAOYSA-O
MW414.48 g/mol
LogP1.92
Rot. Bonds7

About 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol

2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol (PubChem CID 123730723) has the molecular formula C17H25FN5O4S+ and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
PubChem CID123730723
Molecular FormulaC17H25FN5O4S+
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Name2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
SMILESCCCSc1nc(N)c2c(n1)[N+](C1C(F)C(OCCO)C3OC(C)(C)OC31)=N2
InChIInChI=1S/C17H24FN5O4S/c1-4-7-28-16-20-14(19)9-15(21-16)23(22-9)10-8(18)11(25-6-5-24)13-12(10)26-17(2,3)27-13/h8,10-13,19,24H,4-7H2,1-3H3/p+1
InChIKeyUQBPNPCGAIGBOC-UHFFFAOYSA-O
XLogP1.92
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol with MolForge

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Related Compounds

2-[[(3aR,4S,6R,6aS)-6-[[6-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 146014516
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-bromo-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 90466255
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
2-[[(3aR,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol;4,6-dichloro-2-propylsulfanylpyrimidin-5-amine;(1R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;methane
CID 158432429
2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 22268915
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
2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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 175270029
2-[[6-[7-[[2-(4-fluorophenyl)cyclopropyl]amino]-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 123519556
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol
CID 144529004

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?
The IUPAC name of 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol (CID 123730723) is 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol.
What is the SMILES notation for 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?
The canonical SMILES for 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol is CCCSc1nc(N)c2c(n1)[N+](C1C(F)C(OCCO)C3OC(C)(C)OC31)=N2.
What is the InChIKey of 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?
The InChIKey is UQBPNPCGAIGBOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24FN5O4S/c1-4-7-28-16-20-14(19)9-15(21-16)23(22-9)10-8(18)11(25-6-5-24)13-12(10)26-17(2,3)27-13/h8,10-13,19,24H,4-7H2,1-3H3/p+1.
What are the key properties of 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol?
2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol has a molecular weight of 414.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol is sourced from PubChem (CID 123730723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).