4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate

C11H14N4O4S — CID 135752745

IUPAC4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate
SMILESCC(=O)OCCCCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H14N4O4S/c1-6(16)19-5-3-2-4-15-8-7(20-11(15)18)9(17)14-10(12)13-8/h2-5H2,1H3,(H3,12,13,14,17)
InChIKeyDTYOGSVUQQZNCY-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.07
Rot. Bonds5

About 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate

4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate (PubChem CID 135752745) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate.

Molecular Properties

Compound Name4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate
PubChem CID135752745
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate
SMILESCC(=O)OCCCCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H14N4O4S/c1-6(16)19-5-3-2-4-15-8-7(20-11(15)18)9(17)14-10(12)13-8/h2-5H2,1H3,(H3,12,13,14,17)
InChIKeyDTYOGSVUQQZNCY-UHFFFAOYSA-N
XLogP0.07
TPSA120.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate?
The IUPAC name of 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate (CID 135752745) is 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate.
What is the SMILES notation for 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate?
The canonical SMILES for 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate is CC(=O)OCCCCn1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate?
The InChIKey is DTYOGSVUQQZNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-6(16)19-5-3-2-4-15-8-7(20-11(15)18)9(17)14-10(12)13-8/h2-5H2,1H3,(H3,12,13,14,17).
What are the key properties of 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate?
4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate has a molecular weight of 298.32 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)butyl acetate is sourced from PubChem (CID 135752745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).