2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione

C12H16N4O7 — CID 66888672

IUPAC2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H10N4O2.C4H6O5/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-2(4(8)9)1-3(6)7/h4H,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyPTJVGVFOIODGLD-UHFFFAOYSA-N
MW328.28 g/mol
LogP-2.12
Rot. Bonds3

About 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione

2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione (PubChem CID 66888672) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
PubChem CID66888672
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Name2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H10N4O2.C4H6O5/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-2(4(8)9)1-3(6)7/h4H,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyPTJVGVFOIODGLD-UHFFFAOYSA-N
XLogP-2.12
TPSA156.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione (CID 66888672) is 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione?
The InChIKey is PTJVGVFOIODGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.C4H6O5/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-2(4(8)9)1-3(6)7/h4H,1-3H3;2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione?
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione has a molecular weight of 328.28 g/mol, XLogP of -2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 66888672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).