4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal

C38H43N5O13 — CID 163124786

About 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal

4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal (PubChem CID 163124786) has the molecular formula C38H43N5O13 and a molecular weight of 777.78 g/mol. Its IUPAC name is 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal.

Molecular Properties

• Compound Name: 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
• PubChem CID: 163124786
• Molecular Formula: C38H43N5O13
• Molecular Weight: 777.78 g/mol
• Exact Mass: 777.29
• IUPAC Name: 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
• SMILES: NC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(OCC(O)CC=O)c3OC3OC(CO)C(O)C(O)C3(O)CCO)C(=O)c3ccccc3C4=O)C2N1
• InChI: InChI=1S/C38H43N5O13/c39-37-41-34-27(35(52)42-37)40-17-43(34)24-8-4-1-5-18(24)13-19-14-23-26(29(49)22-7-3-2-6-21(22)28(23)48)32(54-16-20(47)9-11-44)31(19)56-36-38(53,10-12-45)33(51)30(50)25(15-46)55-36/h1-8,11,14,20,25,27,30,33-34,36-37,40-41,45-47,50-51,53H,9-10,12-13,15-17,39H2,(H,42,52)
• InChIKey: CWIAEDYZTRYBRP-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 282.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.78
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?

The IUPAC name of 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal (CID 163124786) is 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal.

What is the SMILES notation for 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?

The canonical SMILES for 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal is NC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(OCC(O)CC=O)c3OC3OC(CO)C(O)C(O)C3(O)CCO)C(=O)c3ccccc3C4=O)C2N1.

What is the InChIKey of 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?

The InChIKey is CWIAEDYZTRYBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O13/c39-37-41-34-27(35(52)42-37)40-17-43(34)24-8-4-1-5-18(24)13-19-14-23-26(29(49)22-7-3-2-6-21(22)28(23)48)32(54-16-20(47)9-11-44)31(19)56-36-38(53,10-12-45)33(51)30(50)25(15-46)55-36/h1-8,11,14,20,25,27,30,33-34,36-37,40-41,45-47,50-51,53H,9-10,12-13,15-17,39H2,(H,42,52).

What are the key properties of 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?

4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal has a molecular weight of 777.78 g/mol, XLogP of -2.66, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163124786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).