[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate

C25H41N3O6 — CID 142834334

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)CCCCCCC
InChIInChI=1S/C25H41N3O6/c1-3-5-7-9-11-13-23(29)32-18-20-19(34-24(30)14-12-10-8-6-4-2)17-22(33-20)28-16-15-21(26)27-25(28)31/h15-16,19-20,22H,3-14,17-18H2,1-2H3,(H2,26,27,31)
InChIKeyUPRJTGHYRHXMCV-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.29
Rot. Bonds16

About [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate

[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate (PubChem CID 142834334) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
PubChem CID142834334
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)CCCCCCC
InChIInChI=1S/C25H41N3O6/c1-3-5-7-9-11-13-23(29)32-18-20-19(34-24(30)14-12-10-8-6-4-2)17-22(33-20)28-16-15-21(26)27-25(28)31/h15-16,19-20,22H,3-14,17-18H2,1-2H3,(H2,26,27,31)
InChIKeyUPRJTGHYRHXMCV-UHFFFAOYSA-N
XLogP4.29
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-aminopropanoate
CID 174013430
4-amino-1-[(2R,5R)-4-pentoxy-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69432831
[(2S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-(3-methylbutanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 142102652
[5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] docosanoate
CID 21489997
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 5-oxopentanoate
CID 87750472
[(2R,3R,5R)-3-(2-amino-3-methylbutanoyl)oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 10113181
[(2S,5S)-3-dodecanoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dodecanoate
CID 57096587
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(2,2-dimethyl-1,1-diphenylpropoxy)methyl]oxolan-3-yl] 3-aminopropanoate
CID 174013428
[2-[(2-amino-3-methylbutanoyl)oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl] 2,3-dimethylbutanoate
CID 21149125

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate (CID 142834334) is [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)CCCCCCC.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate?
The InChIKey is UPRJTGHYRHXMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-3-5-7-9-11-13-23(29)32-18-20-19(34-24(30)14-12-10-8-6-4-2)17-22(33-20)28-16-15-21(26)27-25(28)31/h15-16,19-20,22H,3-14,17-18H2,1-2H3,(H2,26,27,31).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate has a molecular weight of 479.62 g/mol, XLogP of 4.29, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3-octanoyloxyoxolan-2-yl]methyl octanoate is sourced from PubChem (CID 142834334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).