N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide

C13H16F3N7O5 — CID 173484328

IUPACN-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=NCOC1CC(n2cc(CNC(=O)C(F)(F)F)c(N)nc2=O)OC1CO
InChIInChI=1S/C13H16F3N7O5/c14-13(15,16)11(25)19-2-6-3-23(12(26)21-10(6)17)9-1-7(8(4-24)28-9)27-5-20-22-18/h3,7-9,24H,1-2,4-5H2,(H,19,25)(H2,17,21,26)
InChIKeyLEIXGRQMDYIGLA-UHFFFAOYSA-N
MW407.31 g/mol
LogP-0.06
Rot. Bonds7

About N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide

N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 173484328) has the molecular formula C13H16F3N7O5 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID173484328
Molecular FormulaC13H16F3N7O5
Molecular Weight407.31 g/mol
Exact Mass407.12
IUPAC NameN-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILES[N-]=[N+]=NCOC1CC(n2cc(CNC(=O)C(F)(F)F)c(N)nc2=O)OC1CO
InChIInChI=1S/C13H16F3N7O5/c14-13(15,16)11(25)19-2-6-3-23(12(26)21-10(6)17)9-1-7(8(4-24)28-9)27-5-20-22-18/h3,7-9,24H,1-2,4-5H2,(H,19,25)(H2,17,21,26)
InChIKeyLEIXGRQMDYIGLA-UHFFFAOYSA-N
XLogP-0.06
TPSA177.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

N-[[4-amino-1-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89345352
2-amino-7-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-[[(3,3,3-trifluoro-2-oxopropyl)amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 173484331
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
2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 88873047
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,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 122677252
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
2-[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]acetic acid
CID 54053326
[[(2R,5R)-5-[4-amino-5-[3-(methylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite;trihydrate
CID 163531169
4-amino-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-prop-2-ynylpyrimidin-2-one
CID 71347466
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methoxymethyl)pyrimidin-2-one
CID 57123438

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (CID 173484328) is N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is [N-]=[N+]=NCOC1CC(n2cc(CNC(=O)C(F)(F)F)c(N)nc2=O)OC1CO.
What is the InChIKey of N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is LEIXGRQMDYIGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O5/c14-13(15,16)11(25)19-2-6-3-23(12(26)21-10(6)17)9-1-7(8(4-24)28-9)27-5-20-22-18/h3,7-9,24H,1-2,4-5H2,(H,19,25)(H2,17,21,26).
What are the key properties of N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 407.31 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-1-[4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 173484328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).