(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal

C20H20N2O7 — CID 126563908

IUPAC(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
SMILESO=C[C@H](Nc1ccc2cc(-c3ccccn3)c(=O)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H20N2O7/c23-9-15(18(26)19(27)16(25)10-24)22-12-5-4-11-7-13(14-3-1-2-6-21-14)20(28)29-17(11)8-12/h1-9,15-16,18-19,22,24-27H,10H2/t15-,16+,18+,19+/m0/s1
InChIKeyBNMSVXPWHPDCMK-QFHJOOASSA-N
MW400.39 g/mol
LogP-0.09
Rot. Bonds8

About (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal (PubChem CID 126563908) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
PubChem CID126563908
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal
SMILESO=C[C@H](Nc1ccc2cc(-c3ccccn3)c(=O)oc2c1)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H20N2O7/c23-9-15(18(26)19(27)16(25)10-24)22-12-5-4-11-7-13(14-3-1-2-6-21-14)20(28)29-17(11)8-12/h1-9,15-16,18-19,22,24-27H,10H2/t15-,16+,18+,19+/m0/s1
InChIKeyBNMSVXPWHPDCMK-QFHJOOASSA-N
XLogP-0.09
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(3-iodo-2-oxochromen-7-yl)amino]hexanal
CID 126563817
(2R,3R,4S,5R)-2-[(3,4-dimethyl-2-oxochromen-7-yl)amino]-3,4,5,6-tetrahydroxyhexanal
CID 126563825
(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
7-hydroxy-3-pyrimidin-2-ylchromen-2-one
CID 137183754
1-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]-3-(2-pyridin-2-yl-1,3-benzoxazol-6-yl)urea
CID 97339290
(2R,3R,4R,5S)-6-(pyridin-2-ylmethylamino)hexane-1,2,3,4,5-pentol
CID 22797314
3-(5-chloro-1H-pyrazol-4-yl)-7-hydrazinylchromen-2-one
CID 88787176
3-[5-(2-oxochromene-3-carbonyl)-2-pyridinyl]chromen-2-one
CID 10949283
N-[4-(2-oxochromen-3-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1257824

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal?
The IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal (CID 126563908) is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal is O=C[C@H](Nc1ccc2cc(-c3ccccn3)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-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal?
The InChIKey is BNMSVXPWHPDCMK-QFHJOOASSA-N. The full InChI is InChI=1S/C20H20N2O7/c23-9-15(18(26)19(27)16(25)10-24)22-12-5-4-11-7-13(14-3-1-2-6-21-14)20(28)29-17(11)8-12/h1-9,15-16,18-19,22,24-27H,10H2/t15-,16+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal?
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal has a molecular weight of 400.39 g/mol, XLogP of -0.09, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-oxo-3-pyridin-2-ylchromen-7-yl)amino]hexanal is sourced from PubChem (CID 126563908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).