2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid

C12H13N3O8 — CID 91188894

IUPAC2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid
SMILESNc1cc(O)n(-c2cc(O)n(C(CC(=O)O)C(=O)O)c2O)c1O
InChIInChI=1S/C12H13N3O8/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19/h1-2,6,16-17,20-21H,3,13H2,(H,18,19)(H,22,23)
InChIKeyOUWOJIDNRJBQED-UHFFFAOYSA-N
MW327.25 g/mol
LogP-0.22
Rot. Bonds5

About 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid

2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid (PubChem CID 91188894) has the molecular formula C12H13N3O8 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid
PubChem CID91188894
Molecular FormulaC12H13N3O8
Molecular Weight327.25 g/mol
Exact Mass327.07
IUPAC Name2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid
SMILESNc1cc(O)n(-c2cc(O)n(C(CC(=O)O)C(=O)O)c2O)c1O
InChIInChI=1S/C12H13N3O8/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19/h1-2,6,16-17,20-21H,3,13H2,(H,18,19)(H,22,23)
InChIKeyOUWOJIDNRJBQED-UHFFFAOYSA-N
XLogP-0.22
TPSA191.40 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid?
The IUPAC name of 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid (CID 91188894) is 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid.
What is the SMILES notation for 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid?
The canonical SMILES for 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid is Nc1cc(O)n(-c2cc(O)n(C(CC(=O)O)C(=O)O)c2O)c1O.
What is the InChIKey of 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid?
The InChIKey is OUWOJIDNRJBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O8/c13-4-1-7(16)14(10(4)20)5-2-8(17)15(11(5)21)6(12(22)23)3-9(18)19/h1-2,6,16-17,20-21H,3,13H2,(H,18,19)(H,22,23).
What are the key properties of 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid?
2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid has a molecular weight of 327.25 g/mol, XLogP of -0.22, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-2,5-dihydroxypyrrol-1-yl)-2,5-dihydroxypyrrol-1-yl]butanedioic acid is sourced from PubChem (CID 91188894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).