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

C13H18N2O7 — CID 58192972

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCn1cc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-6(17)2-3-15-4-7(12(20)14-13(15)21)11-10(19)9(18)8(5-16)22-11/h4,8-11,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,11+/m1/s1
InChIKeyQBASUTQKQMJNIK-RRPPZXBKSA-N
MW314.29 g/mol
LogP-2.33
Rot. Bonds5

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione (PubChem CID 58192972) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
PubChem CID58192972
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
SMILESCC(=O)CCn1cc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O7/c1-6(17)2-3-15-4-7(12(20)14-13(15)21)11-10(19)9(18)8(5-16)22-11/h4,8-11,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,11+/m1/s1
InChIKeyQBASUTQKQMJNIK-RRPPZXBKSA-N
XLogP-2.33
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
methyl 2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 174112531
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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 123502437
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(3-methylbut-2-enylamino)methyl]pyrimidine-2,4-dione
CID 174112543
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylsulfanylpyrimidine-2,4-dione
CID 174112515
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 129218111
1-cyclobutyloxy-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 168973317
2-[5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-1-yl]-2-hydroxyacetamide
CID 174112541
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione (CID 58192972) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione is CC(=O)CCn1cc([C@@H]2O[C@H](CO)C(O)[C@@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione?
The InChIKey is QBASUTQKQMJNIK-RRPPZXBKSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-6(17)2-3-15-4-7(12(20)14-13(15)21)11-10(19)9(18)8(5-16)22-11/h4,8-11,16,18-19H,2-3,5H2,1H3,(H,14,20,21)/t8-,9?,10+,11+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione has a molecular weight of 314.29 g/mol, XLogP of -2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 58192972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).