6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid

C33H32N2O19 — CID 163127096

IUPAC6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid
SMILESNc1ccc(Cc2c(OC3OC(C(=O)OC4OC(C(=O)O)C(O)(O)C(O)C4O)C(O)C(O)C3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1
InChIInChI=1S/C33H32N2O19/c34-19-4-1-10(9-35-19)5-12-17(8-18-20(21(12)39)15(38)7-16(50-18)11-2-3-13(36)14(37)6-11)51-31-24(42)22(40)23(41)26(52-31)30(47)54-32-25(43)27(44)33(48,49)28(53-32)29(45)46/h1-4,6-9,22-28,31-32,36-37,39-44,48-49H,5H2,(H2,34,35)(H,45,46)
InChIKeyDSLKJFMYJULVAF-UHFFFAOYSA-N
MW760.61 g/mol
LogP-2.91
Rot. Bonds8

About 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid

6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 163127096) has the molecular formula C33H32N2O19 and a molecular weight of 760.61 g/mol. Its IUPAC name is 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid
PubChem CID163127096
Molecular FormulaC33H32N2O19
Molecular Weight760.61 g/mol
Exact Mass760.16
IUPAC Name6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid
SMILESNc1ccc(Cc2c(OC3OC(C(=O)OC4OC(C(=O)O)C(O)(O)C(O)C4O)C(O)C(O)C3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1
InChIInChI=1S/C33H32N2O19/c34-19-4-1-10(9-35-19)5-12-17(8-18-20(21(12)39)15(38)7-16(50-18)11-2-3-13(36)14(37)6-11)51-31-24(42)22(40)23(41)26(52-31)30(47)54-32-25(43)27(44)33(48,49)28(53-32)29(45)46/h1-4,6-9,22-28,31-32,36-37,39-44,48-49H,5H2,(H2,34,35)(H,45,46)
InChIKeyDSLKJFMYJULVAF-UHFFFAOYSA-N
XLogP-2.91
TPSA362.71 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.61
LogP ≤ 5-2.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,3'S,4S,4'S,5'R,6'R,8R,9S,10S,11R)-6'-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3',4',5',9,10,11-hexahydroxy-3-oxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,2'-oxane]-8-carboxylic acid
CID 162873882
[7-[6-(6-carboxy-3,4,5,5-tetrahydroxyoxan-2-yl)oxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-6-[(5-ethylpyrrol-1-id-3-yl)methyl]-5-hydroxy-2,3-dihydrochromen-4-ylidene]oxidanium
CID 163163501
methyl 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 72747690
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 102148673
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162834053
3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carbonyl]oxyoxane-2-carboxylic acid
CID 162986364
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163040327
disodium;cobalt(2+);bis((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid);octahydrate
CID 76902734
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid (CID 163127096) is 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid is Nc1ccc(Cc2c(OC3OC(C(=O)OC4OC(C(=O)O)C(O)(O)C(O)C4O)C(O)C(O)C3O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)cn1.
What is the InChIKey of 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
The InChIKey is DSLKJFMYJULVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O19/c34-19-4-1-10(9-35-19)5-12-17(8-18-20(21(12)39)15(38)7-16(50-18)11-2-3-13(36)14(37)6-11)51-31-24(42)22(40)23(41)26(52-31)30(47)54-32-25(43)27(44)33(48,49)28(53-32)29(45)46/h1-4,6-9,22-28,31-32,36-37,39-44,48-49H,5H2,(H2,34,35)(H,45,46).
What are the key properties of 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid?
6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 760.61 g/mol, XLogP of -2.91, 8 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[(6-amino-3-pyridinyl)methyl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]oxy-3,3,4,5-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163127096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).