3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid

C10H12N4O4 — CID 907408

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESCn1c(=O)c2c(ncn2CCC(=O)O)n(C)c1=O
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyZYUPLDFSBVJNIH-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.09
Rot. Bonds3

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (PubChem CID 907408) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
PubChem CID907408
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
SMILESCn1c(=O)c2c(ncn2CCC(=O)O)n(C)c1=O
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKeyZYUPLDFSBVJNIH-UHFFFAOYSA-N
XLogP-1.09
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid (CID 907408) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is Cn1c(=O)c2c(ncn2CCC(=O)O)n(C)c1=O.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
The InChIKey is ZYUPLDFSBVJNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid has a molecular weight of 252.23 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid is sourced from PubChem (CID 907408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).