[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate

C13H15ClF3N5O4S — CID 58049075

IUPAC[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(OS(=O)(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C13H15ClF3N5O4S/c1-3-6-5(2)8(26-27(23,24)13(15,16)17)11(25-6)22-4-19-7-9(18)20-12(14)21-10(7)22/h4-6,8,11H,3H2,1-2H3,(H2,18,20,21)/t5-,6+,8?,11+/m0/s1
InChIKeyUUESXJXEJXWHPN-HOYILKIISA-N
MW429.81 g/mol
LogP2.24
Rot. Bonds4

About [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate

[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate (PubChem CID 58049075) has the molecular formula C13H15ClF3N5O4S and a molecular weight of 429.81 g/mol. Its IUPAC name is [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate
PubChem CID58049075
Molecular FormulaC13H15ClF3N5O4S
Molecular Weight429.81 g/mol
Exact Mass429.05
IUPAC Name[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(OS(=O)(=O)C(F)(F)F)[C@H]1C
InChIInChI=1S/C13H15ClF3N5O4S/c1-3-6-5(2)8(26-27(23,24)13(15,16)17)11(25-6)22-4-19-7-9(18)20-12(14)21-10(7)22/h4-6,8,11H,3H2,1-2H3,(H2,18,20,21)/t5-,6+,8?,11+/m0/s1
InChIKeyUUESXJXEJXWHPN-HOYILKIISA-N
XLogP2.24
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-9-[(2R,4R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]purin-6-amine
CID 58049084
(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxolan-3-ol
CID 167580905
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chloromethane;9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-methylpurine;(2R,3R,4S,5R)-5-ethyl-4-methyl-2-(6-methylpurin-9-yl)oxolan-3-ol;[(2R,3R,4R,5R)-5-ethyl-4-methyl-2-(6-methylpurin-9-yl)oxolan-3-yl] trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160940017
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 171428928

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate (CID 58049075) is [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate is CC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(OS(=O)(=O)C(F)(F)F)[C@H]1C.
What is the InChIKey of [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is UUESXJXEJXWHPN-HOYILKIISA-N. The full InChI is InChI=1S/C13H15ClF3N5O4S/c1-3-6-5(2)8(26-27(23,24)13(15,16)17)11(25-6)22-4-19-7-9(18)20-12(14)21-10(7)22/h4-6,8,11H,3H2,1-2H3,(H2,18,20,21)/t5-,6+,8?,11+/m0/s1.
What are the key properties of [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate?
[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 429.81 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58049075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).