(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C14H17F3N6O4 — CID 167221580

IUPAC(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O4/c1-2-5-26-12-9(11(25)10(24)7(27-12)6-20-23-18)22-13-19-4-3-8(21-13)14(15,16)17/h2-4,7,9-12,24-25H,1,5-6H2,(H,19,21,22)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyXULRLUWFKMOUTD-URYVQPGZSA-N
MW390.32 g/mol
LogP1.24
Rot. Bonds7

About (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221580) has the molecular formula C14H17F3N6O4 and a molecular weight of 390.32 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221580
Molecular FormulaC14H17F3N6O4
Molecular Weight390.32 g/mol
Exact Mass390.13
IUPAC Name(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H17F3N6O4/c1-2-5-26-12-9(11(25)10(24)7(27-12)6-20-23-18)22-13-19-4-3-8(21-13)14(15,16)17/h2-4,7,9-12,24-25H,1,5-6H2,(H,19,21,22)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyXULRLUWFKMOUTD-URYVQPGZSA-N
XLogP1.24
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180187
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408535
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408654
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087405
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093
(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221398
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(oxiran-2-ylmethoxy)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221419

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221580) is (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C=CCO[C@H]1O[C@H](CN=[N+]=[N-])[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is XULRLUWFKMOUTD-URYVQPGZSA-N. The full InChI is InChI=1S/C14H17F3N6O4/c1-2-5-26-12-9(11(25)10(24)7(27-12)6-20-23-18)22-13-19-4-3-8(21-13)14(15,16)17/h2-4,7,9-12,24-25H,1,5-6H2,(H,19,21,22)/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 390.32 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(azidomethyl)-6-prop-2-enoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).