1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

C11H12N2O7 — CID 142637354

IUPAC1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O7/c14-3-6-2-13(10(19)12-9(6)18)11(5-16)1-7(17)8(4-15)20-11/h2-3,5,7-8,15,17H,1,4H2,(H,12,18,19)/t7-,8+,11-/m0/s1
InChIKeyBEKMFBABSWYQCL-RNSXUZJQSA-N
MW284.22 g/mol
LogP-2.66
Rot. Bonds4

About 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 142637354) has the molecular formula C11H12N2O7 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID142637354
Molecular FormulaC11H12N2O7
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESO=Cc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H12N2O7/c14-3-6-2-13(10(19)12-9(6)18)11(5-16)1-7(17)8(4-15)20-11/h2-3,5,7-8,15,17H,1,4H2,(H,12,18,19)/t7-,8+,11-/m0/s1
InChIKeyBEKMFBABSWYQCL-RNSXUZJQSA-N
XLogP-2.66
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 170692702
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163825208
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-5-phenylmethoxypyrimidine-2,4-dione
CID 174703770
[[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-formyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175851858

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (CID 142637354) is 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is O=Cc1cn([C@@]2(C=O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is BEKMFBABSWYQCL-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H12N2O7/c14-3-6-2-13(10(19)12-9(6)18)11(5-16)1-7(17)8(4-15)20-11/h2-3,5,7-8,15,17H,1,4H2,(H,12,18,19)/t7-,8+,11-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 284.22 g/mol, XLogP of -2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 142637354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).