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

C15H14F3N5O5 — CID 171556923

IUPAC2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1
InChIInChI=1S/C15H14F3N5O5/c16-15(17,18)8-3-19-4-9(22-8)23-10-11(25)7(24)5-28-12(10)13-20-1-6(2-21-13)14(26)27/h1-4,7,10-12,24-25H,5H2,(H,22,23)(H,26,27)/t7-,10+,11-,12-/m0/s1
InChIKeyRDBGTRHVOJTDDZ-VJRRCQHZSA-N
MW401.30 g/mol
LogP0.26
Rot. Bonds4

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

2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 171556923) has the molecular formula C15H14F3N5O5 and a molecular weight of 401.30 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
PubChem CID171556923
Molecular FormulaC15H14F3N5O5
Molecular Weight401.30 g/mol
Exact Mass401.09
IUPAC Name2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1
InChIInChI=1S/C15H14F3N5O5/c16-15(17,18)8-3-19-4-9(22-8)23-10-11(25)7(24)5-28-12(10)13-20-1-6(2-21-13)14(26)27/h1-4,7,10-12,24-25H,5H2,(H,22,23)(H,26,27)/t7-,10+,11-,12-/m0/s1
InChIKeyRDBGTRHVOJTDDZ-VJRRCQHZSA-N
XLogP0.26
TPSA150.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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
(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
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
(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558002
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
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-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid (CID 171556923) is 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1.
What is the InChIKey of 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid?
The InChIKey is RDBGTRHVOJTDDZ-VJRRCQHZSA-N. The full InChI is InChI=1S/C15H14F3N5O5/c16-15(17,18)8-3-19-4-9(22-8)23-10-11(25)7(24)5-28-12(10)13-20-1-6(2-21-13)14(26)27/h1-4,7,10-12,24-25H,5H2,(H,22,23)(H,26,27)/t7-,10+,11-,12-/m0/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid?
2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 401.30 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171556923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).