(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate

C17H29F3N6O10S — CID 159192913

IUPAC(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1O.CCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N3O6S.C8H15N3O4/c1-3-19-6-5(4-14-15-13)20-8(18-2)7(6)21-22(16,17)9(10,11)12;1-3-14-7-5(4-10-11-9)15-8(13-2)6(7)12/h5-8H,3-4H2,1-2H3;5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8?;5-,6-,7+,8?/m11/s1
InChIKeyKOHVEDZYNSJNOF-KRNWLTGKSA-N
MW566.51 g/mol
LogP1.74
Rot. Bonds12

About (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate

(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 159192913) has the molecular formula C17H29F3N6O10S and a molecular weight of 566.51 g/mol. Its IUPAC name is (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID159192913
Molecular FormulaC17H29F3N6O10S
Molecular Weight566.51 g/mol
Exact Mass566.16
IUPAC Name(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1O.CCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F3N3O6S.C8H15N3O4/c1-3-19-6-5(4-14-15-13)20-8(18-2)7(6)21-22(16,17)9(10,11)12;1-3-14-7-5(4-10-11-9)15-8(13-2)6(7)12/h5-8H,3-4H2,1-2H3;5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8?;5-,6-,7+,8?/m11/s1
InChIKeyKOHVEDZYNSJNOF-KRNWLTGKSA-N
XLogP1.74
TPSA216.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5R)-5-(azidomethyl)-4-ethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 89434863
(2R,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
[(3S,4R,5S)-4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] acetate
CID 45050049
(2R,3S,4S,5R,6S)-2-(azidomethyl)-3,4,5,6-tetramethoxyoxane
CID 101153108
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-methoxy-3,5-bis(trifluoromethylsulfonyloxy)oxan-2-yl]methyl acetate
CID 16663872
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
CID 92840871
[(3aR,4R,6S,7S,7aR)-4-(azidomethyl)-6-methoxy-2-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 102370959
(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trimethoxyoxan-2-ol
CID 101153112
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2R,3R,4R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl] acetate
CID 54536597

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate (CID 159192913) is (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate is CCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1O.CCO[C@H]1[C@@H](CN=[N+]=[N-])OC(OC)[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is KOHVEDZYNSJNOF-KRNWLTGKSA-N. The full InChI is InChI=1S/C9H14F3N3O6S.C8H15N3O4/c1-3-19-6-5(4-14-15-13)20-8(18-2)7(6)21-22(16,17)9(10,11)12;1-3-14-7-5(4-10-11-9)15-8(13-2)6(7)12/h5-8H,3-4H2,1-2H3;5-8,12H,3-4H2,1-2H3/t5-,6+,7-,8?;5-,6-,7+,8?/m11/s1.
What are the key properties of (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate?
(3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 566.51 g/mol, XLogP of 1.74, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-ol;[(3R,4S,5R)-5-(azidomethyl)-4-ethoxy-2-methoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159192913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).