3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal

C40H42N5O14+ — CID 163162996

About 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal

3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal (PubChem CID 163162996) has the molecular formula C40H42N5O14+ and a molecular weight of 816.80 g/mol. Its IUPAC name is 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal.

Molecular Properties

• Compound Name: 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal
• PubChem CID: 163162996
• Molecular Formula: C40H42N5O14+
• Molecular Weight: 816.80 g/mol
• Exact Mass: 816.27
• IUPAC Name: 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal
• SMILES: [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C(CCCO)c2cc3c(c(OCC(O)CC=O)c2OC2OC(CO)C(O)C(O)C2O)C(=O)c2cc(CO)ccc2C3=O)C(=O)N1
• InChI: InChI=1S/C40H41N5O14/c41-40-43-37-29(38(56)44-40)42-17-45(37)26-6-2-1-4-21(26)20(5-3-10-46)24-13-25-28(31(52)23-12-18(14-48)7-8-22(23)30(25)51)36(57-16-19(50)9-11-47)35(24)59-39-34(55)33(54)32(53)27(15-49)58-39/h1-2,4,6-8,11-13,19-20,27,32-34,39,46,48-50,53-55H,3,5,9-10,14-17H2,(H2,41,44,56)/p+1
• InChIKey: RQTPZFUSRATHPL-UHFFFAOYSA-O
• XLogP: -2.24
• TPSA: 302.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.80
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal?

The IUPAC name of 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal (CID 163162996) is 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal.

What is the SMILES notation for 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal?

The canonical SMILES for 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal is [H]/N=C1/N=C2C(=NC[NH+]2c2ccccc2C(CCCO)c2cc3c(c(OCC(O)CC=O)c2OC2OC(CO)C(O)C(O)C2O)C(=O)c2cc(CO)ccc2C3=O)C(=O)N1.

What is the InChIKey of 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal?

The InChIKey is RQTPZFUSRATHPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41N5O14/c41-40-43-37-29(38(56)44-40)42-17-45(37)26-6-2-1-4-21(26)20(5-3-10-46)24-13-25-28(31(52)23-12-18(14-48)7-8-22(23)30(25)51)36(57-16-19(50)9-11-47)35(24)59-39-34(55)33(54)32(53)27(15-49)58-39/h1-2,4,6-8,11-13,19-20,27,32-34,39,46,48-50,53-55H,3,5,9-10,14-17H2,(H2,41,44,56)/p+1.

What are the key properties of 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal?

3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal has a molecular weight of 816.80 g/mol, XLogP of -2.24, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal is sourced from PubChem (CID 163162996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).