(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C18H18F3N5O6 — CID 171556957

IUPAC(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C18H18F3N5O6/c1-8(27)9-2-24-12(5-23-9)30-6-17-7-31-16(32-17)13(14(28)15(17)29)26-11-4-22-3-10(25-11)18(19,20)21/h2-5,13-16,27-29H,1,6-7H2,(H,25,26)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyLQAQQHUPPLRVBF-MTSZKFMLSA-N
MW457.37 g/mol
LogP0.52
Rot. Bonds6

About (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171556957) has the molecular formula C18H18F3N5O6 and a molecular weight of 457.37 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171556957
Molecular FormulaC18H18F3N5O6
Molecular Weight457.37 g/mol
Exact Mass457.12
IUPAC Name(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1
InChIInChI=1S/C18H18F3N5O6/c1-8(27)9-2-24-12(5-23-9)30-6-17-7-31-16(32-17)13(14(28)15(17)29)26-11-4-22-3-10(25-11)18(19,20)21/h2-5,13-16,27-29H,1,6-7H2,(H,25,26)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyLQAQQHUPPLRVBF-MTSZKFMLSA-N
XLogP0.52
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
CID 171556584
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558548
(1S,2R,3R,4R,5S)-1-(6-aminohexoxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208810
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171556957) is (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C=C(O)c1cnc(OC[C@@]23CO[C@@H](O2)[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]3O)cn1.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is LQAQQHUPPLRVBF-MTSZKFMLSA-N. The full InChI is InChI=1S/C18H18F3N5O6/c1-8(27)9-2-24-12(5-23-9)30-6-17-7-31-16(32-17)13(14(28)15(17)29)26-11-4-22-3-10(25-11)18(19,20)21/h2-5,13-16,27-29H,1,6-7H2,(H,25,26)/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 457.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-[[5-(1-hydroxyethenyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171556957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).