(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C14H18F3N3O6 — CID 171400056

IUPAC(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cc(OC)nc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O6/c1-23-4-13-5-25-11(26-13)8(9(21)10(13)22)18-6-3-7(24-2)20-12(19-6)14(15,16)17/h3,8-11,21-22H,4-5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyBIUVERJEENWTHH-YFVNTRNASA-N
MW381.31 g/mol
LogP-0.22
Rot. Bonds5

About (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171400056) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171400056
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Name(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1cc(OC)nc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C14H18F3N3O6/c1-23-4-13-5-25-11(26-13)8(9(21)10(13)22)18-6-3-7(24-2)20-12(19-6)14(15,16)17/h3,8-11,21-22H,4-5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyBIUVERJEENWTHH-YFVNTRNASA-N
XLogP-0.22
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171400056) is (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COC[C@@]12CO[C@@H](O1)[C@H](Nc1cc(OC)nc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is BIUVERJEENWTHH-YFVNTRNASA-N. The full InChI is InChI=1S/C14H18F3N3O6/c1-23-4-13-5-25-11(26-13)8(9(21)10(13)22)18-6-3-7(24-2)20-12(19-6)14(15,16)17/h3,8-11,21-22H,4-5H2,1-2H3,(H,18,19,20)/t8-,9-,10-,11+,13+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 381.31 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171400056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).