4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C15H16INO7 — CID 129100348

About 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129100348) has the molecular formula C15H16INO7 and a molecular weight of 449.20 g/mol. Its IUPAC name is 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• PubChem CID: 129100348
• Molecular Formula: C15H16INO7
• Molecular Weight: 449.20 g/mol
• Exact Mass: 449.00
• IUPAC Name: 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• SMILES: O=c1cc(I)c2ccc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)cc2o1
• InChI: InChI=1S/C15H16INO7/c16-8-4-11(19)23-9-3-6(1-2-7(8)9)17-12-14(21)13(20)10(5-18)24-15(12)22/h1-4,10,12-15,17-18,20-22H,5H2/t10?,12-,13+,14?,15?/m0/s1
• InChIKey: MRKUVZCZBGTWOK-VOFOUSNASA-N
• XLogP: -0.39
• TPSA: 132.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.20
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The IUPAC name of 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129100348) is 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

What is the SMILES notation for 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The canonical SMILES for 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is O=c1cc(I)c2ccc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)cc2o1.

What is the InChIKey of 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The InChIKey is MRKUVZCZBGTWOK-VOFOUSNASA-N. The full InChI is InChI=1S/C15H16INO7/c16-8-4-11(19)23-9-3-6(1-2-7(8)9)17-12-14(21)13(20)10(5-18)24-15(12)22/h1-4,10,12-15,17-18,20-22H,5H2/t10?,12-,13+,14?,15?/m0/s1.

What are the key properties of 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 449.20 g/mol, XLogP of -0.39, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129100348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).