(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione

C19H18I3NO6 — CID 54231589

IUPAC(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione
SMILESN[C@@H](C(=O)C(=O)c1ccccc1-c1ccc(I)c(I)c1I)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H18I3NO6/c20-11-6-5-9(13(21)14(11)22)8-3-1-2-4-10(8)16(26)18(28)15(23)19(29)17(27)12(25)7-24/h1-6,12,15,17,19,24-25,27,29H,7,23H2/t12-,15+,17-,19-/m1/s1
InChIKeyQJQWKQFXPMDGFT-AHAHFWPDSA-N
MW737.07 g/mol
LogP1.32
Rot. Bonds8

About (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione

(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione (PubChem CID 54231589) has the molecular formula C19H18I3NO6 and a molecular weight of 737.07 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione
PubChem CID54231589
Molecular FormulaC19H18I3NO6
Molecular Weight737.07 g/mol
Exact Mass736.83
IUPAC Name(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione
SMILESN[C@@H](C(=O)C(=O)c1ccccc1-c1ccc(I)c(I)c1I)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H18I3NO6/c20-11-6-5-9(13(21)14(11)22)8-3-1-2-4-10(8)16(26)18(28)15(23)19(29)17(27)12(25)7-24/h1-6,12,15,17,19,24-25,27,29H,7,23H2/t12-,15+,17-,19-/m1/s1
InChIKeyQJQWKQFXPMDGFT-AHAHFWPDSA-N
XLogP1.32
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.07
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-(2-methylphenyl)heptane-1,2-dione
CID 22863050
(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
(2S,5R,6S,7R,8R)-2-amino-5,6,7,8,9-pentahydroxy-1-phenylnonane-3,4-dione
CID 90850426
(3S,6R,7R,8S,9R)-3,6-diamino-7,8,9,10-tetrahydroxy-4,5-dioxodecanoic acid
CID 18346004
(2S,3R)-2-amino-3,4-dihydroxy-1-phenylbutan-1-one
CID 99867992
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-acetyloxybenzoate
CID 174531391
hexane-1,2,3,4,5,6-hexol;phenylcarbamic acid
CID 54607151
3-(2,3,4-triiodophenyl)propane-1,2-diol
CID 18362181
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-phenylacetate
CID 67583386

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione?
The IUPAC name of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione (CID 54231589) is (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione is N[C@@H](C(=O)C(=O)c1ccccc1-c1ccc(I)c(I)c1I)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione?
The InChIKey is QJQWKQFXPMDGFT-AHAHFWPDSA-N. The full InChI is InChI=1S/C19H18I3NO6/c20-11-6-5-9(13(21)14(11)22)8-3-1-2-4-10(8)16(26)18(28)15(23)19(29)17(27)12(25)7-24/h1-6,12,15,17,19,24-25,27,29H,7,23H2/t12-,15+,17-,19-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione?
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione has a molecular weight of 737.07 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxy-1-[2-(2,3,4-triiodophenyl)phenyl]heptane-1,2-dione is sourced from PubChem (CID 54231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).