[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol

C16H22F3N5O2S2 — CID 153333045

IUPAC[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(CO)O1
InChIInChI=1S/C16H22F3N5O2S2/c1-27-7-5-20-13-12-14(23-15(22-13)28-6-4-16(17,18)19)24(9-21-12)11-3-2-10(8-25)26-11/h9-11,25H,2-8H2,1H3,(H,20,22,23)
InChIKeyTUUJUDCCKPBKNV-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.32
Rot. Bonds9

About [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol

[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol (PubChem CID 153333045) has the molecular formula C16H22F3N5O2S2 and a molecular weight of 437.51 g/mol. Its IUPAC name is [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
PubChem CID153333045
Molecular FormulaC16H22F3N5O2S2
Molecular Weight437.51 g/mol
Exact Mass437.12
IUPAC Name[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol
SMILESCSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(CO)O1
InChIInChI=1S/C16H22F3N5O2S2/c1-27-7-5-20-13-12-14(23-15(22-13)28-6-4-16(17,18)19)24(9-21-12)11-3-2-10(8-25)26-11/h9-11,25H,2-8H2,1H3,(H,20,22,23)
InChIKeyTUUJUDCCKPBKNV-UHFFFAOYSA-N
XLogP3.32
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-(5-methyloxolan-2-yl)-N-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropylsulfanyl)purin-6-amine
CID 145305524
(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,5R)-2-(hydroxymethyl)-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 67580801
(2R,4S,5R)-2-(dichlorophosphoryloxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol
CID 157167498
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67689646
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,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
[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
[5-[6-(2,2-diphenylethylamino)-2-methylpurin-9-yl]oxolan-2-yl]methanol
CID 142032624
[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
[[2-benzyl-4-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 21045319

Frequently Asked Questions

What is the IUPAC name of [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The IUPAC name of [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol (CID 153333045) is [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol.
What is the SMILES notation for [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The canonical SMILES for [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol is CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1CCC(CO)O1.
What is the InChIKey of [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
The InChIKey is TUUJUDCCKPBKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2S2/c1-27-7-5-20-13-12-14(23-15(22-13)28-6-4-16(17,18)19)24(9-21-12)11-3-2-10(8-25)26-11/h9-11,25H,2-8H2,1H3,(H,20,22,23).
What are the key properties of [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol?
[5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol has a molecular weight of 437.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methanol is sourced from PubChem (CID 153333045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).