[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate

C21H32N2O8 — CID 101181118

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H32N2O8/c1-3-5-7-9-16(26)30-18-14(13-24)29-20(23-12-11-15(25)22-21(23)28)19(18)31-17(27)10-8-6-4-2/h11-12,14,18-20,24H,3-10,13H2,1-2H3,(H,22,25,28)/t14-,18-,19-,20-/m1/s1
InChIKeyVDGBQVAVVRBEQQ-LMFCIFFHSA-N
MW440.49 g/mol
LogP1.41
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate (PubChem CID 101181118) has the molecular formula C21H32N2O8 and a molecular weight of 440.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
PubChem CID101181118
Molecular FormulaC21H32N2O8
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H32N2O8/c1-3-5-7-9-16(26)30-18-14(13-24)29-20(23-12-11-15(25)22-21(23)28)19(18)31-17(27)10-8-6-4-2/h11-12,14,18-20,24H,3-10,13H2,1-2H3,(H,22,25,28)/t14-,18-,19-,20-/m1/s1
InChIKeyVDGBQVAVVRBEQQ-LMFCIFFHSA-N
XLogP1.41
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] 4-oxopentanoate
CID 90208367
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
CID 11466396
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecanoate
CID 11179160
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 25171496
methyl 16-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyhexadecanoate
CID 169033931
bis[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] butanedioate
CID 169087902
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 3-hydroxypropanoate
CID 154289578
[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
2-[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-2-yl]methoxy]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11535436

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate (CID 101181118) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate is CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate?
The InChIKey is VDGBQVAVVRBEQQ-LMFCIFFHSA-N. The full InChI is InChI=1S/C21H32N2O8/c1-3-5-7-9-16(26)30-18-14(13-24)29-20(23-12-11-15(25)22-21(23)28)19(18)31-17(27)10-8-6-4-2/h11-12,14,18-20,24H,3-10,13H2,1-2H3,(H,22,25,28)/t14-,18-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate has a molecular weight of 440.49 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate is sourced from PubChem (CID 101181118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).