(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H20F3N5O4S — CID 67689646

IUPAC(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20F3N5O4S/c1-2-19-11-8-12(22-14(21-11)28-4-3-15(16,17)18)23(6-20-8)13-10(26)9(25)7(5-24)27-13/h6-7,9-10,13,24-26H,2-5H2,1H3,(H,19,21,22)/t7-,9-,10-,13-/m1/s1
InChIKeyAKJHRWCIFSDIKB-QYVSTXNMSA-N
MW423.42 g/mol
LogP0.91
Rot. Bonds7

About (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67689646) has the molecular formula C15H20F3N5O4S and a molecular weight of 423.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67689646
Molecular FormulaC15H20F3N5O4S
Molecular Weight423.42 g/mol
Exact Mass423.12
IUPAC Name(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H20F3N5O4S/c1-2-19-11-8-12(22-14(21-11)28-4-3-15(16,17)18)23(6-20-8)13-10(26)9(25)7(5-24)27-13/h6-7,9-10,13,24-26H,2-5H2,1H3,(H,19,21,22)/t7-,9-,10-,13-/m1/s1
InChIKeyAKJHRWCIFSDIKB-QYVSTXNMSA-N
XLogP0.91
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(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-[2-dodecylsulfanyl-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102501687
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
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
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 10533573
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
[1-chloro-1-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfinylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl]propyl]phosphonic acid
CID 163706893
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
CID 166485144

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67689646) is (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is AKJHRWCIFSDIKB-QYVSTXNMSA-N. The full InChI is InChI=1S/C15H20F3N5O4S/c1-2-19-11-8-12(22-14(21-11)28-4-3-15(16,17)18)23(6-20-8)13-10(26)9(25)7(5-24)27-13/h6-7,9-10,13,24-26H,2-5H2,1H3,(H,19,21,22)/t7-,9-,10-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 423.42 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-(ethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67689646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).