4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid

C11H18N4O4 — CID 70519554

IUPAC4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid
SMILESCN1C(=O)C2NC(CCCC(=O)O)NC2N(C)C1=O
InChIInChI=1S/C11H18N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h6,8-9,12-13H,3-5H2,1-2H3,(H,16,17)
InChIKeyROJGVVYTICEACJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP-1.02
Rot. Bonds4

About 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid

4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid (PubChem CID 70519554) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid
PubChem CID70519554
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid
SMILESCN1C(=O)C2NC(CCCC(=O)O)NC2N(C)C1=O
InChIInChI=1S/C11H18N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h6,8-9,12-13H,3-5H2,1-2H3,(H,16,17)
InChIKeyROJGVVYTICEACJ-UHFFFAOYSA-N
XLogP-1.02
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid (CID 70519554) is 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid is CN1C(=O)C2NC(CCCC(=O)O)NC2N(C)C1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid?
The InChIKey is ROJGVVYTICEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h6,8-9,12-13H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid?
4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid has a molecular weight of 270.29 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-5,7,8,9-tetrahydro-4H-purin-8-yl)butanoic acid is sourced from PubChem (CID 70519554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).