1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione

C9H11N3O7 — CID 58492894

IUPAC1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)CC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7/c13-3-4-1-6(14)8(19-4)11-2-5(12(17)18)7(15)10-9(11)16/h2,4,6,8,13-14H,1,3H2,(H,10,15,16)/t4-,6?,8+/m0/s1
InChIKeyLDDCJZWYKPBFMY-NVBZKYLBSA-N
MW273.20 g/mol
LogP-1.91
Rot. Bonds3

About 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione

1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione (PubChem CID 58492894) has the molecular formula C9H11N3O7 and a molecular weight of 273.20 g/mol. Its IUPAC name is 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
PubChem CID58492894
Molecular FormulaC9H11N3O7
Molecular Weight273.20 g/mol
Exact Mass273.06
IUPAC Name1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)CC2O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7/c13-3-4-1-6(14)8(19-4)11-2-5(12(17)18)7(15)10-9(11)16/h2,4,6,8,13-14H,1,3H2,(H,10,15,16)/t4-,6?,8+/m0/s1
InChIKeyLDDCJZWYKPBFMY-NVBZKYLBSA-N
XLogP-1.91
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
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

5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 58492856
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidin-2-one
CID 67463831
(E)-3-[1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 67462484
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-nitropyrimidine-2,4-dione
CID 11077595
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[(2S,3S,5S)-3-(dimethylamino)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955553
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
chloromethane;1-[(3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190487
1-[(2S,3R,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10685170
lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23695968
[(2R,3R,5S)-2-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 5279542

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione (CID 58492894) is 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)CC2O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione?
The InChIKey is LDDCJZWYKPBFMY-NVBZKYLBSA-N. The full InChI is InChI=1S/C9H11N3O7/c13-3-4-1-6(14)8(19-4)11-2-5(12(17)18)7(15)10-9(11)16/h2,4,6,8,13-14H,1,3H2,(H,10,15,16)/t4-,6?,8+/m0/s1.
What are the key properties of 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione?
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione has a molecular weight of 273.20 g/mol, XLogP of -1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 58492894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).