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

C15H20N2O4 — CID 143809470

IUPAC1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C[C@H](CCCC)C(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C15H20N2O4/c1-3-5-6-11-9-15(4-2,10-18)21-13(11)17-8-7-12(19)16-14(17)20/h2,7-8,11,13,18H,3,5-6,9-10H2,1H3,(H,16,19,20)/t11-,13?,15-/m0/s1
InChIKeyZQCVCHNCWIQWRR-BJLZJLDMSA-N
MW292.33 g/mol
LogP0.63
Rot. Bonds5

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

1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 143809470) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID143809470
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(CO)C[C@H](CCCC)C(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C15H20N2O4/c1-3-5-6-11-9-15(4-2,10-18)21-13(11)17-8-7-12(19)16-14(17)20/h2,7-8,11,13,18H,3,5-6,9-10H2,1H3,(H,16,19,20)/t11-,13?,15-/m0/s1
InChIKeyZQCVCHNCWIQWRR-BJLZJLDMSA-N
XLogP0.63
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968627
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
actinium;1-[(2R,5R)-3-bromo-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59968636
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 54125745
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3R,4S,5R)-3-(2-chloroethenyl)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173108394
1-[(1S,2S,4R,5R)-4-ethynyl-4-hydroxy-5-(hydroxymethyl)-1-methyl-2-bicyclo[3.1.0]hexanyl]pyrimidine-2,4-dione
CID 44817483
1-[(2R,3R,4S,5R)-5-amino-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126512692

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 143809470) is 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@@]1(CO)C[C@H](CCCC)C(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZQCVCHNCWIQWRR-BJLZJLDMSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-5-6-11-9-15(4-2,10-18)21-13(11)17-8-7-12(19)16-14(17)20/h2,7-8,11,13,18H,3,5-6,9-10H2,1H3,(H,16,19,20)/t11-,13?,15-/m0/s1.
What are the key properties of 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 292.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 143809470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).