3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate

C13H18N4O5S — CID 20822795

IUPAC3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate
SMILESCn1c(=O)n(CCCC(=O)OCCCO)c(=O)c2sc(N)nc21
InChIInChI=1S/C13H18N4O5S/c1-16-10-9(23-12(14)15-10)11(20)17(13(16)21)5-2-4-8(19)22-7-3-6-18/h18H,2-7H2,1H3,(H2,14,15)
InChIKeyIDNLMBJKBDTPQT-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.56
Rot. Bonds7

About 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate

3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate (PubChem CID 20822795) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate
PubChem CID20822795
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate
SMILESCn1c(=O)n(CCCC(=O)OCCCO)c(=O)c2sc(N)nc21
InChIInChI=1S/C13H18N4O5S/c1-16-10-9(23-12(14)15-10)11(20)17(13(16)21)5-2-4-8(19)22-7-3-6-18/h18H,2-7H2,1H3,(H2,14,15)
InChIKeyIDNLMBJKBDTPQT-UHFFFAOYSA-N
XLogP-0.56
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methyl-6-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 71474700
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
CID 158830331
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
5-methoxypentyl 3-[3-[3-[2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 131972202
4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid
CID 138623609
3-(3,7-dimethyl-8-nitro-2,6-dioxopurin-1-yl)propyl acetate
CID 10064874
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate?
The IUPAC name of 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate (CID 20822795) is 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate.
What is the SMILES notation for 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate?
The canonical SMILES for 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate is Cn1c(=O)n(CCCC(=O)OCCCO)c(=O)c2sc(N)nc21.
What is the InChIKey of 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate?
The InChIKey is IDNLMBJKBDTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-16-10-9(23-12(14)15-10)11(20)17(13(16)21)5-2-4-8(19)22-7-3-6-18/h18H,2-7H2,1H3,(H2,14,15).
What are the key properties of 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate?
3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate has a molecular weight of 342.38 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-(2-amino-4-methyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)butanoate is sourced from PubChem (CID 20822795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).