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

C16H20N2O14S2 — CID 90839867

IUPAC2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILES[2H]C(C(=O)O)(C(CCCCC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H20N2O14S2/c19-10-5-8(33(27,28)29)14(23)17(10)7(3-1-2-4-12(21)22)13(16(25)26)18-11(20)6-9(15(18)24)34(30,31)32/h5-7,13,19-20,23-24H,1-4H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32)/i13D
InChIKeyOOBUHEHYGXWXBN-YSOHJTORSA-N
MW529.48 g/mol
LogP0.12
Rot. Bonds11

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

2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (PubChem CID 90839867) has the molecular formula C16H20N2O14S2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.

Molecular Properties

Compound Name2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
PubChem CID90839867
Molecular FormulaC16H20N2O14S2
Molecular Weight529.48 g/mol
Exact Mass529.04
IUPAC Name2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
SMILES[2H]C(C(=O)O)(C(CCCCC(=O)O)n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C16H20N2O14S2/c19-10-5-8(33(27,28)29)14(23)17(10)7(3-1-2-4-12(21)22)13(16(25)26)18-11(20)6-9(15(18)24)34(30,31)32/h5-7,13,19-20,23-24H,1-4H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32)/i13D
InChIKeyOOBUHEHYGXWXBN-YSOHJTORSA-N
XLogP0.12
TPSA274.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 50.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
2-Deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90951607
1-[6-(2,5-Dihydroxypyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91017069
2-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 91065645
1-[11-(2,5-Dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 123711679

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The IUPAC name of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid (CID 90839867) is 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid.
What is the SMILES notation for 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
The canonical SMILES for 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid is [2H]C(C(=O)O)(C(CCCCC(=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)octanedioic acid?
The InChIKey is OOBUHEHYGXWXBN-YSOHJTORSA-N. The full InChI is InChI=1S/C16H20N2O14S2/c19-10-5-8(33(27,28)29)14(23)17(10)7(3-1-2-4-12(21)22)13(16(25)26)18-11(20)6-9(15(18)24)34(30,31)32/h5-7,13,19-20,23-24H,1-4H2,(H,21,22)(H,25,26)(H,27,28,29)(H,30,31,32)/i13D.
What are the key properties of 2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid?
2-deuterio-2,3-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid has a molecular weight of 529.48 g/mol, XLogP of 0.12, 11 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)octanedioic acid is sourced from PubChem (CID 90839867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).