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

C12H13ClF3N3O5 — CID 170982732

IUPAC(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H13ClF3N3O5/c13-10-17-1-4(12(14,15)16)8(19-10)18-5-6(21)7(22)11(2-20)3-23-9(5)24-11/h1,5-7,9,20-22H,2-3H2,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1
InChIKeyAOTWWBFOTULTGE-VBGZFMGZSA-N
MW371.70 g/mol
LogP-0.23
Rot. Bonds3

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

(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 170982732) has the molecular formula C12H13ClF3N3O5 and a molecular weight of 371.70 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID170982732
Molecular FormulaC12H13ClF3N3O5
Molecular Weight371.70 g/mol
Exact Mass371.05
IUPAC Name(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O
InChIInChI=1S/C12H13ClF3N3O5/c13-10-17-1-4(12(14,15)16)8(19-10)18-5-6(21)7(22)11(2-20)3-23-9(5)24-11/h1,5-7,9,20-22H,2-3H2,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1
InChIKeyAOTWWBFOTULTGE-VBGZFMGZSA-N
XLogP-0.23
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-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)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 170982732) is (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is OC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)ncc1C(F)(F)F)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is AOTWWBFOTULTGE-VBGZFMGZSA-N. The full InChI is InChI=1S/C12H13ClF3N3O5/c13-10-17-1-4(12(14,15)16)8(19-10)18-5-6(21)7(22)11(2-20)3-23-9(5)24-11/h1,5-7,9,20-22H,2-3H2,(H,17,18,19)/t5-,6-,7-,9+,11+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 371.70 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 170982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).