N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide

C19H21N5O7 — CID 135422863

About N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide

N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 135422863) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 135422863
• Molecular Formula: C19H21N5O7
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.14
• IUPAC Name: N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)Nc2nc3c(ncn3C3OC(CO)C(O)C3O)c(=O)[nH]2)c1
• InChI: InChI=1S/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)
• InChIKey: LUIIRNXKBAXCIH-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 171.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide (CID 135422863) is N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide.

What is the SMILES notation for N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?

The canonical SMILES for N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2nc3c(ncn3C3OC(CO)C(O)C3O)c(=O)[nH]2)c1.

What is the InChIKey of N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?

The InChIKey is LUIIRNXKBAXCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29).

What are the key properties of N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide?

N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 431.41 g/mol, XLogP of -0.94, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 135422863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).