N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C15H15F3N6O6 — CID 86613610

IUPACN-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H15F3N6O6/c16-15(17,18)13(27)20-3-1-2-8-5-24(14(28)22-12(8)26)11-4-9(10(6-25)30-11)29-7-21-23-19/h5,9-11,25H,3-4,6-7H2,(H,20,27)(H,22,26,28)/t9-,10+,11+/m0/s1
InChIKeyZWSFUUINJSQWKW-HBNTYKKESA-N
MW432.32 g/mol
LogP-0.50
Rot. Bonds6

About N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 86613610) has the molecular formula C15H15F3N6O6 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID86613610
Molecular FormulaC15H15F3N6O6
Molecular Weight432.32 g/mol
Exact Mass432.10
IUPAC NameN-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C15H15F3N6O6/c16-15(17,18)13(27)20-3-1-2-8-5-24(14(28)22-12(8)26)11-4-9(10(6-25)30-11)29-7-21-23-19/h5,9-11,25H,3-4,6-7H2,(H,20,27)(H,22,26,28)/t9-,10+,11+/m0/s1
InChIKeyZWSFUUINJSQWKW-HBNTYKKESA-N
XLogP-0.50
TPSA171.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 5-0.50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 122677252
N-[1-[4-(azidomethoxy)-5-ethyloxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide;N-[1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]pyrimidin-4-yl]benzamide
CID 159573652
N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,2-dimethylpropylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-4-(2,2-dimethylpropylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 160764413
2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 54316676
[[[(2S,3S,5S)-5-[2-amino-4-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 176808474
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 173484328
2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 88873047
[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
[(2S,3S,5S)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 176808443
2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]prop-2-ynyl]acetamide
CID 172500704
N-[3-[1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 155631232

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 86613610) is N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is [N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZWSFUUINJSQWKW-HBNTYKKESA-N. The full InChI is InChI=1S/C15H15F3N6O6/c16-15(17,18)13(27)20-3-1-2-8-5-24(14(28)22-12(8)26)11-4-9(10(6-25)30-11)29-7-21-23-19/h5,9-11,25H,3-4,6-7H2,(H,20,27)(H,22,26,28)/t9-,10+,11+/m0/s1.
What are the key properties of N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 432.32 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86613610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).