(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

C53H68ClF10N17O16S3 — CID 160940017

IUPAC(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
SMILESCC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](O)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CCl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F3N4O4S.C13H17FN4O.C13H18N4O2.C10H13N5O4.C2F6O5S2.CH3Cl/c1-4-9-7(2)11(25-26(22,23)14(15,16)17)13(24-9)21-6-20-10-8(3)18-5-19-12(10)21;1-4-9-7(2)10(14)13(19-9)18-6-17-11-8(3)15-5-16-12(11)18;1-4-9-7(2)11(18)13(19-9)17-6-16-10-8(3)14-5-15-12(10)17;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h5-7,9,11,13H,4H2,1-3H3;5-7,9-10,13H,4H2,1-3H3;5-7,9,11,13,18H,4H2,1-3H3;2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;1H3/t7-,9-,11-,13-;7-,9-,10+,13-;7-,9-,11-,13-;4-,6-,7-,10-;;/m1111../s1
InChIKeySUJPUOXTPLZNQI-SSUODJFOSA-N
MW1520.86 g/mol
LogP5.75
Rot. Bonds12

About (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

(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 (PubChem CID 160940017) has the molecular formula C53H68ClF10N17O16S3 and a molecular weight of 1520.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160940017
Molecular FormulaC53H68ClF10N17O16S3
Molecular Weight1520.86 g/mol
Exact Mass1519.37
IUPAC Name(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
SMILESCC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](O)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CCl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F3N4O4S.C13H17FN4O.C13H18N4O2.C10H13N5O4.C2F6O5S2.CH3Cl/c1-4-9-7(2)11(25-26(22,23)14(15,16)17)13(24-9)21-6-20-10-8(3)18-5-19-12(10)21;1-4-9-7(2)10(14)13(19-9)18-6-17-11-8(3)15-5-16-12(11)18;1-4-9-7(2)11(18)13(19-9)17-6-16-10-8(3)14-5-15-12(10)17;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h5-7,9,11,13H,4H2,1-3H3;5-7,9-10,13H,4H2,1-3H3;5-7,9,11,13,18H,4H2,1-3H3;2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;1H3/t7-,9-,11-,13-;7-,9-,10+,13-;7-,9-,11-,13-;4-,6-,7-,10-;;/m1111../s1
InChIKeySUJPUOXTPLZNQI-SSUODJFOSA-N
XLogP5.75
TPSA439.14 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.86
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] trifluoromethanesulfonate
CID 171428928
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
[(2R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] trifluoromethanesulfonate
CID 58049075
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@@H](F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](O)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1C.CCl.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SUJPUOXTPLZNQI-SSUODJFOSA-N. The full InChI is InChI=1S/C14H17F3N4O4S.C13H17FN4O.C13H18N4O2.C10H13N5O4.C2F6O5S2.CH3Cl/c1-4-9-7(2)11(25-26(22,23)14(15,16)17)13(24-9)21-6-20-10-8(3)18-5-19-12(10)21;1-4-9-7(2)10(14)13(19-9)18-6-17-11-8(3)15-5-16-12(11)18;1-4-9-7(2)11(18)13(19-9)17-6-16-10-8(3)14-5-15-12(10)17;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;1-2/h5-7,9,11,13H,4H2,1-3H3;5-7,9-10,13H,4H2,1-3H3;5-7,9,11,13,18H,4H2,1-3H3;2-4,6-7,10,16-18H,1H2,(H2,11,12,13);;1H3/t7-,9-,11-,13-;7-,9-,10+,13-;7-,9-,11-,13-;4-,6-,7-,10-;;/m1111../s1.
What are the key properties of (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?
(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 has a molecular weight of 1520.86 g/mol, XLogP of 5.75, 12 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160940017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).