1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one

C18H21N3O7 — CID 102217394

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O7/c1-10-8-20(16-7-14(23)15(9-22)28-16)18(24)19-17(10)27-11(2)12-5-3-4-6-13(12)21(25)26/h3-6,8,11,14-16,22-23H,7,9H2,1-2H3/t11?,14-,15+,16+/m0/s1
InChIKeyYJMLGTIHJSGKPL-AGFRTNFISA-N
MW391.38 g/mol
LogP1.24
Rot. Bonds6

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one (PubChem CID 102217394) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
PubChem CID102217394
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O7/c1-10-8-20(16-7-14(23)15(9-22)28-16)18(24)19-17(10)27-11(2)12-5-3-4-6-13(12)21(25)26/h3-6,8,11,14-16,22-23H,7,9H2,1-2H3/t11?,14-,15+,16+/m0/s1
InChIKeyYJMLGTIHJSGKPL-AGFRTNFISA-N
XLogP1.24
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(2-nitrophenyl)ethoxymethyl]pyrimidin-2-one;[[(2R,5R)-5-[4-amino-5-[1-(2-nitrophenyl)ethoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161393846
[(2R,5R)-2-(methoxymethyl)-5-[5-methyl-4-[2-(2-nitrophenyl)propoxy]-2-oxopyrimidin-1-yl]oxolan-3-yl] methyl hydrogen phosphate
CID 58104968
1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100949480
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-(2-nitrophenyl)propane-1-sulfonate
CID 15382495
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
CID 159986488
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[4-(hydroxymethoxy)phenyl]methoxy]-5-methylpyrimidin-2-one
CID 166679294
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[hydroxy-(2-nitrophenyl)methyl]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 100949481
5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268864
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
2-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-4-one
CID 11107495
4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane
CID 162043057

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one (CID 102217394) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one is Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1OC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one?
The InChIKey is YJMLGTIHJSGKPL-AGFRTNFISA-N. The full InChI is InChI=1S/C18H21N3O7/c1-10-8-20(16-7-14(23)15(9-22)28-16)18(24)19-17(10)27-11(2)12-5-3-4-6-13(12)21(25)26/h3-6,8,11,14-16,22-23H,7,9H2,1-2H3/t11?,14-,15+,16+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one has a molecular weight of 391.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-[1-(2-nitrophenyl)ethoxy]pyrimidin-2-one is sourced from PubChem (CID 102217394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).