1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione

C15H22N2O5 — CID 118334097

IUPAC1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(C)=CCn1c(=O)c(C)cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C15H22N2O5/c1-9(2)4-5-16-14(20)10(3)7-17(15(16)21)13-6-11(19)12(8-18)22-13/h4,7,11-13,18-19H,5-6,8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyCAVYABLEWYXUTN-JHJVBQTASA-N
MW310.35 g/mol
LogP-0.07
Rot. Bonds4

About 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione (PubChem CID 118334097) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
PubChem CID118334097
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione
SMILESCC(C)=CCn1c(=O)c(C)cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C15H22N2O5/c1-9(2)4-5-16-14(20)10(3)7-17(15(16)21)13-6-11(19)12(8-18)22-13/h4,7,11-13,18-19H,5-6,8H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyCAVYABLEWYXUTN-JHJVBQTASA-N
XLogP-0.07
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-(18F)fluoroethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16661562
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
3-(2-hydroxybutyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71350310
3-fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57213361
3-(6-(18F)fluorohexyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 24985532
3-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59760580
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603
3-[3-[2-(2,3-dihydroxypropyl)cyclopropyl]propyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73355925
1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-prop-2-enylpyrimidine-2,4-dione
CID 21145830
3-[5-[4-(2-fluoroethyl)phenyl]pentyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175676863
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione (CID 118334097) is 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione is CC(C)=CCn1c(=O)c(C)cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
The InChIKey is CAVYABLEWYXUTN-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22N2O5/c1-9(2)4-5-16-14(20)10(3)7-17(15(16)21)13-6-11(19)12(8-18)22-13/h4,7,11-13,18-19H,5-6,8H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione has a molecular weight of 310.35 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-(3-methylbut-2-enyl)pyrimidine-2,4-dione is sourced from PubChem (CID 118334097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).