1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione

C10H12N6O6 — CID 86573293

IUPAC1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
SMILESCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C10H12N6O6/c1-5-3-14(10(19)15(9(5)18)16(20)21)8-2-6(12-13-11)7(4-17)22-8/h3,6-8,17H,2,4H2,1H3
InChIKeyQDGHHNUGFNVEMJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP-0.68
Rot. Bonds4

About 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione

1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione (PubChem CID 86573293) has the molecular formula C10H12N6O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
PubChem CID86573293
Molecular FormulaC10H12N6O6
Molecular Weight312.24 g/mol
Exact Mass312.08
IUPAC Name1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
SMILESCc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n([N+](=O)[O-])c1=O
InChIInChI=1S/C10H12N6O6/c1-5-3-14(10(19)15(9(5)18)16(20)21)8-2-6(12-13-11)7(4-17)22-8/h3,6-8,17H,2,4H2,1H3
InChIKeyQDGHHNUGFNVEMJ-UHFFFAOYSA-N
XLogP-0.68
TPSA165.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-prop-2-enylpyrimidine-2,4-dione
CID 21145830
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
1-[(2S,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 124891500
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 95166387
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 71834936
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-piperidin-1-ylpyrimidin-2-one
CID 98225643
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-3-nitro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10647029

Frequently Asked Questions

What is the IUPAC name of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione (CID 86573293) is 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione is Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n([N+](=O)[O-])c1=O.
What is the InChIKey of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione?
The InChIKey is QDGHHNUGFNVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O6/c1-5-3-14(10(19)15(9(5)18)16(20)21)8-2-6(12-13-11)7(4-17)22-8/h3,6-8,17H,2,4H2,1H3.
What are the key properties of 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione?
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione has a molecular weight of 312.24 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione is sourced from PubChem (CID 86573293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).