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

C36H33N5O10 — CID 163181250

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

3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 163181250) has the molecular formula C36H33N5O10 and a molecular weight of 695.69 g/mol. Its IUPAC name is 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 163181250
• Molecular Formula: C36H33N5O10
• Molecular Weight: 695.69 g/mol
• Exact Mass: 695.22
• IUPAC Name: 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: NC1=NC(=O)C2=NCN(c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1
• InChI: InChI=1S/C36H33N5O10/c37-35-39-32-23(33(48)40-35)38-15-41(32)21-10-4-1-7-16(21)13-17-14-20-22(25(43)19-9-3-2-8-18(19)24(20)42)26(44)30(17)50-34-29(47)27(45)28(46)31(51-34)36(49)11-5-6-12-36/h1-4,7-10,14,27-29,31,34,44-47,49H,5-6,11-13,15H2,(H2,37,40,48)/t27-,28-,29+,31-,34+/m1/s1
• InChIKey: ZEMICZOIKPOSBS-MKTOVRDISA-N
• XLogP: 0.72
• TPSA: 237.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.69
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	6
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-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 163181250) is 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione.

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

The canonical SMILES for 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione is NC1=NC(=O)C2=NCN(c3ccccc3Cc3cc4c(c(O)c3O[C@H]3O[C@@H](C5(O)CCCC5)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1.

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

The InChIKey is ZEMICZOIKPOSBS-MKTOVRDISA-N. The full InChI is InChI=1S/C36H33N5O10/c37-35-39-32-23(33(48)40-35)38-15-41(32)21-10-4-1-7-16(21)13-17-14-20-22(25(43)19-9-3-2-8-18(19)24(20)42)26(44)30(17)50-34-29(47)27(45)28(46)31(51-34)36(49)11-5-6-12-36/h1-4,7-10,14,27-29,31,34,44-47,49H,5-6,11-13,15H2,(H2,37,40,48)/t27-,28-,29+,31-,34+/m1/s1.

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

3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 695.69 g/mol, XLogP of 0.72, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 163181250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).