3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C32H33N5O10 — CID 163169841

About 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163169841) has the molecular formula C32H33N5O10 and a molecular weight of 647.64 g/mol. Its IUPAC name is 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 163169841
• Molecular Formula: C32H33N5O10
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.22
• IUPAC Name: 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: NC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(O)c3OC3OC(CO)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2N1
• InChI: InChI=1S/C32H33N5O10/c33-32-35-29-21(30(45)36-32)34-12-37(29)18-8-4-1-5-13(18)9-14-10-17-20(23(40)16-7-3-2-6-15(16)22(17)39)25(42)28(14)47-31-27(44)26(43)24(41)19(11-38)46-31/h1-8,10,19,21,24,26-27,29,31-32,34-35,38,41-44H,9,11-12,33H2,(H,36,45)
• InChIKey: UXGCKMVNWGINBC-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 236.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163169841) is 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

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

The canonical SMILES for 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is NC1NC(=O)C2NCN(c3ccccc3Cc3cc4c(c(O)c3OC3OC(CO)C(O)C(O)C3O)C(=O)c3ccccc3C4=O)C2N1.

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

The InChIKey is UXGCKMVNWGINBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O10/c33-32-35-29-21(30(45)36-32)34-12-37(29)18-8-4-1-5-13(18)9-14-10-17-20(23(40)16-7-3-2-6-15(16)22(17)39)25(42)28(14)47-31-27(44)26(43)24(41)19(11-38)46-31/h1-8,10,19,21,24,26-27,29,31-32,34-35,38,41-44H,9,11-12,33H2,(H,36,45).

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

3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 647.64 g/mol, XLogP of -2.04, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163169841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).