4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

C27H35IN2O12 — CID 161428676

IUPAC4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(I)cc1
InChIInChI=1S/C14H19NO6.C13H16INO6/c1-7-2-4-8(5-3-7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20;14-7-3-1-6(2-4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19);1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t9-,10-,11-,12-,14?;8-,9-,10-,11-,13?/m11/s1
InChIKeyVXSFOBLABBKFQC-FNPHZFQISA-N
MW706.48 g/mol
LogP-2.65
Rot. Bonds6

About 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 161428676) has the molecular formula C27H35IN2O12 and a molecular weight of 706.48 g/mol. Its IUPAC name is 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID161428676
Molecular FormulaC27H35IN2O12
Molecular Weight706.48 g/mol
Exact Mass706.12
IUPAC Name4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(I)cc1
InChIInChI=1S/C14H19NO6.C13H16INO6/c1-7-2-4-8(5-3-7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20;14-7-3-1-6(2-4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19);1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t9-,10-,11-,12-,14?;8-,9-,10-,11-,13?/m11/s1
InChIKeyVXSFOBLABBKFQC-FNPHZFQISA-N
XLogP-2.65
TPSA238.50 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 5-2.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
4-[2-(4-methylphenyl)ethenyl]-N-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 123190401
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
2-deuterio-N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 87327612

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 161428676) is 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is Cc1ccc(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1.O=C(N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is VXSFOBLABBKFQC-FNPHZFQISA-N. The full InChI is InChI=1S/C14H19NO6.C13H16INO6/c1-7-2-4-8(5-3-7)13(19)15-10-12(18)11(17)9(6-16)21-14(10)20;14-7-3-1-6(2-4-7)12(19)15-9-11(18)10(17)8(5-16)21-13(9)20/h2-5,9-12,14,16-18,20H,6H2,1H3,(H,15,19);1-4,8-11,13,16-18,20H,5H2,(H,15,19)/t9-,10-,11-,12-,14?;8-,9-,10-,11-,13?/m11/s1.
What are the key properties of 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 706.48 g/mol, XLogP of -2.65, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 161428676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).