2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione

C9H11N5O6 — CID 71061380

IUPAC2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione
SMILESNC(CC(=O)O)C(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.C4H7NO4/c10-4-2-3(7-1-6-2)8-5(11)9-4;5-2(4(8)9)1-3(6)7/h1H,(H3,6,7,8,9,10,11);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyYGWQVMGGXQLFCH-UHFFFAOYSA-N
MW285.22 g/mol
LogP-2.19
Rot. Bonds3

About 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione

2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione (PubChem CID 71061380) has the molecular formula C9H11N5O6 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione
PubChem CID71061380
Molecular FormulaC9H11N5O6
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione
SMILESNC(CC(=O)O)C(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4O2.C4H7NO4/c10-4-2-3(7-1-6-2)8-5(11)9-4;5-2(4(8)9)1-3(6)7/h1H,(H3,6,7,8,9,10,11);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyYGWQVMGGXQLFCH-UHFFFAOYSA-N
XLogP-2.19
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 5-2.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 174753178
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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione?
The IUPAC name of 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione (CID 71061380) is 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione?
The canonical SMILES for 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione is NC(CC(=O)O)C(=O)O.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.
What is the InChIKey of 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione?
The InChIKey is YGWQVMGGXQLFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2.C4H7NO4/c10-4-2-3(7-1-6-2)8-5(11)9-4;5-2(4(8)9)1-3(6)7/h1H,(H3,6,7,8,9,10,11);2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione?
2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione has a molecular weight of 285.22 g/mol, XLogP of -2.19, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 71061380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).