1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

C13H18N2O5 — CID 170333749

IUPAC1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H18N2O5/c1-3-4-8-9(7-16)20-12(11(8)19-2)15-6-5-10(17)14-13(15)18/h3,5-6,8-9,11-12,16H,1,4,7H2,2H3,(H,14,17,18)/t8-,9-,11-,12-/m1/s1
InChIKeyWNZDIGRTJKTODW-CNVPUSNMSA-N
MW282.30 g/mol
LogP-0.37
Rot. Bonds5

About 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 170333749) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID170333749
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC=CC[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C13H18N2O5/c1-3-4-8-9(7-16)20-12(11(8)19-2)15-6-5-10(17)14-13(15)18/h3,5-6,8-9,11-12,16H,1,4,7H2,2H3,(H,14,17,18)/t8-,9-,11-,12-/m1/s1
InChIKeyWNZDIGRTJKTODW-CNVPUSNMSA-N
XLogP-0.37
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 10660682
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylperoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 166759256
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
1-[(2R,3R,4R,5R)-3-hex-5-enoxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487348
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione (CID 170333749) is 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is C=CC[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WNZDIGRTJKTODW-CNVPUSNMSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-4-8-9(7-16)20-12(11(8)19-2)15-6-5-10(17)14-13(15)18/h3,5-6,8-9,11-12,16H,1,4,7H2,2H3,(H,14,17,18)/t8-,9-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 282.30 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 170333749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).