[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate

C12H16FN5O6 — CID 91352794

IUPAC[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
SMILESCC(=O)OC1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)C1(C)F
InChIInChI=1S/C12H16FN5O6/c1-5(20)23-10-12(2,13)9(21)15-11(22)18(10)8-3-6(16-17-14)7(4-19)24-8/h6-8,10,19H,3-4H2,1-2H3,(H,15,21,22)/t6-,7+,8+,10?,12?/m0/s1
InChIKeyAPQRGMLQPORFPQ-IDPSTWFOSA-N
MW345.29 g/mol
LogP-0.06
Rot. Bonds4

About [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate

[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate (PubChem CID 91352794) has the molecular formula C12H16FN5O6 and a molecular weight of 345.29 g/mol. Its IUPAC name is [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate.

Molecular Properties

Compound Name[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
PubChem CID91352794
Molecular FormulaC12H16FN5O6
Molecular Weight345.29 g/mol
Exact Mass345.11
IUPAC Name[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
SMILESCC(=O)OC1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)C1(C)F
InChIInChI=1S/C12H16FN5O6/c1-5(20)23-10-12(2,13)9(21)15-11(22)18(10)8-3-6(16-17-14)7(4-19)24-8/h6-8,10,19H,3-4H2,1-2H3,(H,15,21,22)/t6-,7+,8+,10?,12?/m0/s1
InChIKeyAPQRGMLQPORFPQ-IDPSTWFOSA-N
XLogP-0.06
TPSA153.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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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Related Compounds

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
CID 10668314
2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
CID 21121368
(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 56606808
[(2R,3S,5R)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate
CID 100950516
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
methyl 2-[[[3-azido-5-(5,5,6-trimethyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methanethioylphosphoryl]amino]propanoate
CID 22898373
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpyrimidin-4-one
CID 10517080
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
CID 15217052

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate?
The IUPAC name of [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate (CID 91352794) is [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate.
What is the SMILES notation for [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate?
The canonical SMILES for [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate is CC(=O)OC1N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)C1(C)F.
What is the InChIKey of [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate?
The InChIKey is APQRGMLQPORFPQ-IDPSTWFOSA-N. The full InChI is InChI=1S/C12H16FN5O6/c1-5(20)23-10-12(2,13)9(21)15-11(22)18(10)8-3-6(16-17-14)7(4-19)24-8/h6-8,10,19H,3-4H2,1-2H3,(H,15,21,22)/t6-,7+,8+,10?,12?/m0/s1.
What are the key properties of [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate?
[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate has a molecular weight of 345.29 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate is sourced from PubChem (CID 91352794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).