5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione

C13H20N2O7 — CID 129218180

IUPAC5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
SMILESCCOCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O7/c1-2-21-4-3-15-5-7(12(19)14-13(15)20)11-10(18)9(17)8(6-16)22-11/h5,8-11,16-18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9-,10-,11+/m1/s1
InChIKeyNXFZKPLWLOGNGD-DBIOUOCHSA-N
MW316.31 g/mol
LogP-2.27
Rot. Bonds6

About 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione (PubChem CID 129218180) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
PubChem CID129218180
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
SMILESCCOCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H20N2O7/c1-2-21-4-3-15-5-7(12(19)14-13(15)20)11-10(18)9(17)8(6-16)22-11/h5,8-11,16-18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9-,10-,11+/m1/s1
InChIKeyNXFZKPLWLOGNGD-DBIOUOCHSA-N
XLogP-2.27
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
2-amino-5-[5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]pentanoic acid
CID 167362071
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpyrimidine-2,4-dione
CID 174112515
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
1-cyclobutyloxy-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973317
1-cyclopentyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973339
5-[(2S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-1-methylpyrimidine-2,4-dione
CID 144823454
[3,4-dihydroxy-5-(1-methyl-2,4-dioxopyrimidin-5-yl)oxolan-2-yl]methyl dihydrogen phosphite
CID 138665416

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione (CID 129218180) is 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione is CCOCCn1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione?
The InChIKey is NXFZKPLWLOGNGD-DBIOUOCHSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-2-21-4-3-15-5-7(12(19)14-13(15)20)11-10(18)9(17)8(6-16)22-11/h5,8-11,16-18H,2-4,6H2,1H3,(H,14,19,20)/t8-,9-,10-,11+/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione?
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione has a molecular weight of 316.31 g/mol, XLogP of -2.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 129218180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).