9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine

C16H22F3N5OS2 — CID 145305524

IUPAC9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(C)O1
InChIInChI=1S/C16H22F3N5OS2/c1-10-3-4-11(25-10)24-9-21-12-13(20-6-8-26-2)22-15(23-14(12)24)27-7-5-16(17,18)19/h9-11H,3-8H2,1-2H3,(H,20,22,23)
InChIKeyIWXXVDHEJNCHNH-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.34
Rot. Bonds8

About 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine

9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine (PubChem CID 145305524) has the molecular formula C16H22F3N5OS2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine.

Molecular Properties

Compound Name9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine
PubChem CID145305524
Molecular FormulaC16H22F3N5OS2
Molecular Weight421.51 g/mol
Exact Mass421.12
IUPAC Name9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(C)O1
InChIInChI=1S/C16H22F3N5OS2/c1-10-3-4-11(25-10)24-9-21-12-13(20-6-8-26-2)22-15(23-14(12)24)27-7-5-16(17,18)19/h9-11H,3-8H2,1-2H3,(H,20,22,23)
InChIKeyIWXXVDHEJNCHNH-UHFFFAOYSA-N
XLogP4.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
CID 153333045
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 124583895
(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 157167498
[(1-chloro-1-dimethoxyphosphorylethyl)-methoxyphosphoryl] methyl [(4R,6S)-7-methyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-oxaspiro[2.4]heptan-6-yl]methyl phosphate
CID 162618148
1,1-dichloroethyl-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 118983400
(2R,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 67580801
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67689646
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 162488545
tetrasodium;[dichloro(phosphonato)methyl]-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
CID 10260031
[chloromethyl(chlorooxy)phosphoryl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 87942038
[difluoro-[hydroxy-[[4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]phosphoryl]methyl]phosphonic acid
CID 21045327
[hydroxy-[[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3,4-bis(phenylcarbamoyloxy)oxolan-2-yl]methoxy]phosphoryl]methylphosphonic acid
CID 21045330

Frequently Asked Questions

What is the IUPAC name of 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine?
The IUPAC name of 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine (CID 145305524) is 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine.
What is the SMILES notation for 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine?
The canonical SMILES for 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(C)O1.
What is the InChIKey of 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine?
The InChIKey is IWXXVDHEJNCHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5OS2/c1-10-3-4-11(25-10)24-9-21-12-13(20-6-8-26-2)22-15(23-14(12)24)27-7-5-16(17,18)19/h9-11H,3-8H2,1-2H3,(H,20,22,23).
What are the key properties of 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine?
9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine has a molecular weight of 421.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine is sourced from PubChem (CID 145305524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).