(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal

C15H16INO7 — CID 126563817

IUPAC(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
SMILESO=C[C@H](Nc1ccc2cc(I)c(=O)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H16INO7/c16-9-3-7-1-2-8(4-12(7)24-15(9)23)17-10(5-18)13(21)14(22)11(20)6-19/h1-5,10-11,13-14,17,19-22H,6H2/t10-,11+,13+,14+/m0/s1
InChIKeyKJEVBXWIPVIDNG-OIMNJJJWSA-N
MW449.20 g/mol
LogP-0.55
Rot. Bonds7

About (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal (PubChem CID 126563817) has the molecular formula C15H16INO7 and a molecular weight of 449.20 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
PubChem CID126563817
Molecular FormulaC15H16INO7
Molecular Weight449.20 g/mol
Exact Mass449.00
IUPAC Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
SMILESO=C[C@H](Nc1ccc2cc(I)c(=O)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C15H16INO7/c16-9-3-7-1-2-8(4-12(7)24-15(9)23)17-10(5-18)13(21)14(22)11(20)6-19/h1-5,10-11,13-14,17,19-22H,6H2/t10-,11+,13+,14+/m0/s1
InChIKeyKJEVBXWIPVIDNG-OIMNJJJWSA-N
XLogP-0.55
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
CID 126563908
(2S,3S,4R,5S)-2-[(4-acetyl-3-methyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563863
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-methyl-2-oxo-1H-quinolin-7-yl)amino]hexanal
CID 126563814
7-[[(2S,4R)-1,3,4,5,6-pentahydroxyhexan-2-yl]amino]chromen-2-one
CID 118450168
(2S,3S,4R,5S)-2-[(3-acetyl-2-oxo-1H-quinolin-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563868
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-4-[(Z)-prop-1-enyl]-1H-quinolin-7-yl]amino]hexanal
CID 126563858
3-iodo-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099765
(2S,3S,4R,5S)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563820
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[[2-oxo-3-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]hexanal
CID 126563973
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
[(3S,5S,6S)-4,6-diacetyloxy-2-(hydroxymethyl)-5-[(3-iodo-2-oxochromen-7-yl)amino]oxan-3-yl] acetate
CID 126591357

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal?
The IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal (CID 126563817) is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal is O=C[C@H](Nc1ccc2cc(I)c(=O)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal?
The InChIKey is KJEVBXWIPVIDNG-OIMNJJJWSA-N. The full InChI is InChI=1S/C15H16INO7/c16-9-3-7-1-2-8(4-12(7)24-15(9)23)17-10(5-18)13(21)14(22)11(20)6-19/h1-5,10-11,13-14,17,19-22H,6H2/t10-,11+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal?
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal has a molecular weight of 449.20 g/mol, XLogP of -0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal is sourced from PubChem (CID 126563817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).