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

C15H24N2O5 — CID 121487331

IUPAC1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCC1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H24N2O5/c1-2-3-4-5-6-10-13(20)11(9-18)22-14(10)17-8-7-12(19)16-15(17)21/h7-8,10-11,13-14,18,20H,2-6,9H2,1H3,(H,16,19,21)/t10?,11-,13+,14-/m1/s1
InChIKeyVDIGCDXZIXKCJJ-YHMMTMRJSA-N
MW312.37 g/mol
LogP0.37
Rot. Bonds7

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

1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121487331) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID121487331
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCC1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C15H24N2O5/c1-2-3-4-5-6-10-13(20)11(9-18)22-14(10)17-8-7-12(19)16-15(17)21/h7-8,10-11,13-14,18,20H,2-6,9H2,1H3,(H,16,19,21)/t10?,11-,13+,14-/m1/s1
InChIKeyVDIGCDXZIXKCJJ-YHMMTMRJSA-N
XLogP0.37
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
ethane;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145193234
1-(3,4-dihydroxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione
CID 20822770
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[(2R,3R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118944111
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 3007908

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 121487331) is 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCCC1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VDIGCDXZIXKCJJ-YHMMTMRJSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-2-3-4-5-6-10-13(20)11(9-18)22-14(10)17-8-7-12(19)16-15(17)21/h7-8,10-11,13-14,18,20H,2-6,9H2,1H3,(H,16,19,21)/t10?,11-,13+,14-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 312.37 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-hexyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).