[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C15H22N2O7 — CID 44581774

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCc1cn([C@H]2CO[C@@H](COCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O7/c1-9-5-17(14(20)16-12(9)18)10-6-22-11(24-10)7-21-8-23-13(19)15(2,3)4/h5,10-11H,6-8H2,1-4H3,(H,16,18,20)/t10-,11-/m1/s1
InChIKeySZPOVHRNRJLLKD-GHMZBOCLSA-N
MW342.35 g/mol
LogP0.28
Rot. Bonds5

About [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 44581774) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
PubChem CID44581774
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCc1cn([C@H]2CO[C@@H](COCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H22N2O7/c1-9-5-17(14(20)16-12(9)18)10-6-22-11(24-10)7-21-8-23-13(19)15(2,3)4/h5,10-11H,6-8H2,1-4H3,(H,16,18,20)/t10-,11-/m1/s1
InChIKeySZPOVHRNRJLLKD-GHMZBOCLSA-N
XLogP0.28
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Diethoxyethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 712442
1H-Pyrimidine-2,4-dione, 1-(2,2-dimethoxyethyl)-5-methyl-
CID 712760
1H-Pyrimidine-2,4-dione, 1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-5-methyl-
CID 3239598
Dioxolane-THYMINE
CID 451593
Dioxolane thymidine
CID 9813340
1-(1,3-Dioxolan-4-yl)-5-methylpyrimidine-2,4-dione
CID 17809538
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-aminopropanoate;hydrochloride
CID 44581779
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 44581837
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl (2R)-2-amino-3-methylbutanoate;hydrochloride
CID 44581839
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate
CID 44582045
(+)-L-beta-DioxalaneT
CID 454198
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl acetate
CID 11265695

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (CID 44581774) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is Cc1cn([C@H]2CO[C@@H](COCOC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The InChIKey is SZPOVHRNRJLLKD-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-9-5-17(14(20)16-12(9)18)10-6-22-11(24-10)7-21-8-23-13(19)15(2,3)4/h5,10-11H,6-8H2,1-4H3,(H,16,18,20)/t10-,11-/m1/s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 342.35 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44581774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).