4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one

C31H34N6O7 — CID 166679511

About 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one

4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one (PubChem CID 166679511) has the molecular formula C31H34N6O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one
• PubChem CID: 166679511
• Molecular Formula: C31H34N6O7
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.25
• IUPAC Name: 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one
• SMILES: CCN(CC)c1ccc2c(COc3ccc(COc4nc(N)nc5c4ncn5C4CC(O)C(CO)O4)cc3)cc(=O)oc2c1
• InChI: InChI=1S/C31H34N6O7/c1-3-36(4-2)20-7-10-22-19(11-27(40)44-24(22)12-20)16-41-21-8-5-18(6-9-21)15-42-30-28-29(34-31(32)35-30)37(17-33-28)26-13-23(39)25(14-38)43-26/h5-12,17,23,25-26,38-39H,3-4,13-16H2,1-2H3,(H2,32,34,35)
• InChIKey: FZJHVHGJNGQFPT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 171.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one?

The IUPAC name of 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one (CID 166679511) is 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one.

What is the SMILES notation for 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one?

The canonical SMILES for 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2c(COc3ccc(COc4nc(N)nc5c4ncn5C4CC(O)C(CO)O4)cc3)cc(=O)oc2c1.

What is the InChIKey of 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one?

The InChIKey is FZJHVHGJNGQFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O7/c1-3-36(4-2)20-7-10-22-19(11-27(40)44-24(22)12-20)16-41-21-8-5-18(6-9-21)15-42-30-28-29(34-31(32)35-30)37(17-33-28)26-13-23(39)25(14-38)43-26/h5-12,17,23,25-26,38-39H,3-4,13-16H2,1-2H3,(H2,32,34,35).

What are the key properties of 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one?

4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one has a molecular weight of 602.65 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]oxymethyl]phenoxy]methyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 166679511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).