1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H19N3O7 — CID 121487370

IUPAC1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCO[C@@H]1C([N+](=O)[O-])[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O7/c1-3-4-22-10-9(16(20)21)8(6-17)23-12(10)15-5-7(2)11(18)14-13(15)19/h5,8-10,12,17H,3-4,6H2,1-2H3,(H,14,18,19)/t8-,9?,10-,12-/m1/s1
InChIKeyCNZWQCYBVRUZLE-FJJXIOPLSA-N
MW329.31 g/mol
LogP-0.82
Rot. Bonds6

About 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 121487370) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID121487370
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCCO[C@@H]1C([N+](=O)[O-])[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O7/c1-3-4-22-10-9(16(20)21)8(6-17)23-12(10)15-5-7(2)11(18)14-13(15)19/h5,8-10,12,17H,3-4,6H2,1-2H3,(H,14,18,19)/t8-,9?,10-,12-/m1/s1
InChIKeyCNZWQCYBVRUZLE-FJJXIOPLSA-N
XLogP-0.82
TPSA136.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-[(2R,5S)-4,5-bis(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 163539028
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
1-[(2R,4S,5S)-4-tert-butyl-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171403801
2-[(2R,3R,4R,5S)-5-(acetyloxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-nitrooxolan-3-yl]ethyl acetate
CID 10476044
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 121487370) is 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCCO[C@@H]1C([N+](=O)[O-])[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CNZWQCYBVRUZLE-FJJXIOPLSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-3-4-22-10-9(16(20)21)8(6-17)23-12(10)15-5-7(2)11(18)14-13(15)19/h5,8-10,12,17H,3-4,6H2,1-2H3,(H,14,18,19)/t8-,9?,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 329.31 g/mol, XLogP of -0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5S)-5-(hydroxymethyl)-4-nitro-3-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 121487370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).