(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C11H11F3N6O3 — CID 167221448

IUPAC(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[N-]=[N+]=N/C=C1/OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11F3N6O3/c12-11(13,14)7-1-2-16-10(19-7)18-5-4-23-6(3-17-20-15)9(22)8(5)21/h1-3,5,8-9,21-22H,4H2,(H,16,18,19)/b6-3+/t5-,8+,9-/m0/s1
InChIKeyRECCRVFOFRRQLM-KOEAHWRESA-N
MW332.24 g/mol
LogP1.18
Rot. Bonds3

About (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221448) has the molecular formula C11H11F3N6O3 and a molecular weight of 332.24 g/mol. Its IUPAC name is (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221448
Molecular FormulaC11H11F3N6O3
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Name(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[N-]=[N+]=N/C=C1/OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11F3N6O3/c12-11(13,14)7-1-2-16-10(19-7)18-5-4-23-6(3-17-20-15)9(22)8(5)21/h1-3,5,8-9,21-22H,4H2,(H,16,18,19)/b6-3+/t5-,8+,9-/m0/s1
InChIKeyRECCRVFOFRRQLM-KOEAHWRESA-N
XLogP1.18
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221448) is (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is [N-]=[N+]=N/C=C1/OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is RECCRVFOFRRQLM-KOEAHWRESA-N. The full InChI is InChI=1S/C11H11F3N6O3/c12-11(13,14)7-1-2-16-10(19-7)18-5-4-23-6(3-17-20-15)9(22)8(5)21/h1-3,5,8-9,21-22H,4H2,(H,16,18,19)/b6-3+/t5-,8+,9-/m0/s1.
What are the key properties of (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 332.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).