2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid

C16H16F3N5O6 — CID 171558100

IUPAC2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-20-4-11(24-10)23-8-5-29-9(13(26)12(8)25)6-30-15-21-1-7(2-22-15)14(27)28/h1-4,8-9,12-13,25-26H,5-6H2,(H,23,24)(H,27,28)/t8-,9+,12+,13-/m0/s1
InChIKeyCJCDBYXZUVEZER-ZFWZSOMGSA-N
MW431.33 g/mol
LogP-0.04
Rot. Bonds6

About 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid (PubChem CID 171558100) has the molecular formula C16H16F3N5O6 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid
PubChem CID171558100
Molecular FormulaC16H16F3N5O6
Molecular Weight431.33 g/mol
Exact Mass431.11
IUPAC Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-20-4-11(24-10)23-8-5-29-9(13(26)12(8)25)6-30-15-21-1-7(2-22-15)14(27)28/h1-4,8-9,12-13,25-26H,5-6H2,(H,23,24)(H,27,28)/t8-,9+,12+,13-/m0/s1
InChIKeyCJCDBYXZUVEZER-ZFWZSOMGSA-N
XLogP-0.04
TPSA159.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
CID 171556669
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
methyl 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]pyrimidine-5-carboxylate
CID 171556877
2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
CID 171556923
(2R,3R,4R,5S)-2-[[5-(hydroxymethyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556982
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556994
5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 171557097
2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrimidine-5-carboxylic acid
CID 171557364
(2R,3R,4R,5S)-2-(pyrimidin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557466
2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]pyrimidine-5-carboxylic acid
CID 171557592
ethyl 2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyrimidine-5-carboxylate
CID 171558154
2-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]pyrimidine-5-carboxylic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171558217

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid (CID 171558100) is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(OC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.
What is the InChIKey of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid?
The InChIKey is CJCDBYXZUVEZER-ZFWZSOMGSA-N. The full InChI is InChI=1S/C16H16F3N5O6/c17-16(18,19)10-3-20-4-11(24-10)23-8-5-29-9(13(26)12(8)25)6-30-15-21-1-7(2-22-15)14(27)28/h1-4,8-9,12-13,25-26H,5-6H2,(H,23,24)(H,27,28)/t8-,9+,12+,13-/m0/s1.
What are the key properties of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid?
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid has a molecular weight of 431.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171558100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).