(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

C11H14N2O6 — CID 121487533

IUPAC(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@@H]2O[C@](C=O)(CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-6-3-13(10(18)12-8(6)17)9-7(16)2-11(4-14,5-15)19-9/h3-4,7,9,15-16H,2,5H2,1H3,(H,12,17,18)/t7-,9-,11-/m1/s1
InChIKeyFCFZWRFLOZGGHU-BCMRRPTOSA-N
MW270.24 g/mol
LogP-1.95
Rot. Bonds3

About (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde

(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (PubChem CID 121487533) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
PubChem CID121487533
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
SMILESCc1cn([C@@H]2O[C@](C=O)(CO)C[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-6-3-13(10(18)12-8(6)17)9-7(16)2-11(4-14,5-15)19-9/h3-4,7,9,15-16H,2,5H2,1H3,(H,12,17,18)/t7-,9-,11-/m1/s1
InChIKeyFCFZWRFLOZGGHU-BCMRRPTOSA-N
XLogP-1.95
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
1-[3,4-bis(hydroxymethyl)oxetan-2-yl]-5-methylpyrimidine-2,4-dione
CID 23353423

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde (CID 121487533) is (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is Cc1cn([C@@H]2O[C@](C=O)(CO)C[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
The InChIKey is FCFZWRFLOZGGHU-BCMRRPTOSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-6-3-13(10(18)12-8(6)17)9-7(16)2-11(4-14,5-15)19-9/h3-4,7,9,15-16H,2,5H2,1H3,(H,12,17,18)/t7-,9-,11-/m1/s1.
What are the key properties of (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde?
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde has a molecular weight of 270.24 g/mol, XLogP of -1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 121487533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).