2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid

C13H14N2O14S2 — CID 90951607

IUPAC2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
SMILES[2H]C(C(=O)O)(C(CC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H14N2O14S2/c16-7-2-5(30(24,25)26)11(20)14(7)4(1-9(18)19)10(13(22)23)15-8(17)3-6(12(15)21)31(27,28)29/h2-4,10,16-17,20-21H,1H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29)/i10D
InChIKeyILRNIEJTOIZGHR-MMIHMFRQSA-N
MW487.40 g/mol
LogP-1.05
Rot. Bonds8

About 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid

2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid (PubChem CID 90951607) has the molecular formula C13H14N2O14S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
PubChem CID90951607
Molecular FormulaC13H14N2O14S2
Molecular Weight487.40 g/mol
Exact Mass486.99
IUPAC Name2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
SMILES[2H]C(C(=O)O)(C(CC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C13H14N2O14S2/c16-7-2-5(30(24,25)26)11(20)14(7)4(1-9(18)19)10(13(22)23)15-8(17)3-6(12(15)21)31(27,28)29/h2-4,10,16-17,20-21H,1H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29)/i10D
InChIKeyILRNIEJTOIZGHR-MMIHMFRQSA-N
XLogP-1.05
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.40
LogP ≤ 5-1.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 90839867
1-[4-(2,5-Dihydroxypyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91325870
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)propanoic acid
CID 91545254
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)butanedioic acid
CID 123240932

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
The IUPAC name of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid (CID 90951607) is 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid.
What is the SMILES notation for 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
The canonical SMILES for 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid is [2H]C(C(=O)O)(C(CC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
The InChIKey is ILRNIEJTOIZGHR-MMIHMFRQSA-N. The full InChI is InChI=1S/C13H14N2O14S2/c16-7-2-5(30(24,25)26)11(20)14(7)4(1-9(18)19)10(13(22)23)15-8(17)3-6(12(15)21)31(27,28)29/h2-4,10,16-17,20-21H,1H2,(H,18,19)(H,22,23)(H,24,25,26)(H,27,28,29)/i10D.
What are the key properties of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid?
2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid has a molecular weight of 487.40 g/mol, XLogP of -1.05, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid is sourced from PubChem (CID 90951607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).