(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C12H17F3N2O4S — CID 69086127

IUPAC(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](C)(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C12H17F3N2O4S/c1-3-4-16-10-17-5-6(18)7(19)8(21-9(5)22-10)11(2,20)12(13,14)15/h3,5-9,18-20H,1,4H2,2H3,(H,16,17)/t5-,6-,7+,8+,9-,11+/m1/s1
InChIKeyQBNDUTVURCPLTH-GWMGTZGCSA-N
MW342.34 g/mol
LogP-0.01
Rot. Bonds3

About (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69086127) has the molecular formula C12H17F3N2O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69086127
Molecular FormulaC12H17F3N2O4S
Molecular Weight342.34 g/mol
Exact Mass342.09
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](C)(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C12H17F3N2O4S/c1-3-4-16-10-17-5-6(18)7(19)8(21-9(5)22-10)11(2,20)12(13,14)15/h3,5-9,18-20H,1,4H2,2H3,(H,16,17)/t5-,6-,7+,8+,9-,11+/m1/s1
InChIKeyQBNDUTVURCPLTH-GWMGTZGCSA-N
XLogP-0.01
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69086127) is (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@](C)(O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is QBNDUTVURCPLTH-GWMGTZGCSA-N. The full InChI is InChI=1S/C12H17F3N2O4S/c1-3-4-16-10-17-5-6(18)7(19)8(21-9(5)22-10)11(2,20)12(13,14)15/h3,5-9,18-20H,1,4H2,2H3,(H,16,17)/t5-,6-,7+,8+,9-,11+/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 342.34 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(prop-2-enylamino)-5-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69086127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).