2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C26H34N6O8 — CID 166130928

About 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 166130928) has the molecular formula C26H34N6O8 and a molecular weight of 558.59 g/mol. Its IUPAC name is 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 166130928
• Molecular Formula: C26H34N6O8
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CC(C)(CO)OCCNC(=O)c1ccc(CNC(=O)c2cn(C3CC(O)C(CO)O3)c3nc(N)[nH]c(=O)c23)cc1
• InChI: InChI=1S/C26H34N6O8/c1-26(2,13-34)39-8-7-28-22(36)15-5-3-14(4-6-15)10-29-23(37)16-11-32(19-9-17(35)18(12-33)40-19)21-20(16)24(38)31-25(27)30-21/h3-6,11,17-19,33-35H,7-10,12-13H2,1-2H3,(H,28,36)(H,29,37)(H3,27,30,31,38)
• InChIKey: OWIAIOCAOICPLQ-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 214.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 166130928) is 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC(C)(CO)OCCNC(=O)c1ccc(CNC(=O)c2cn(C3CC(O)C(CO)O3)c3nc(N)[nH]c(=O)c23)cc1.

What is the InChIKey of 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is OWIAIOCAOICPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O8/c1-26(2,13-34)39-8-7-28-22(36)15-5-3-14(4-6-15)10-29-23(37)16-11-32(19-9-17(35)18(12-33)40-19)21-20(16)24(38)31-25(27)30-21/h3-6,11,17-19,33-35H,7-10,12-13H2,1-2H3,(H,28,36)(H,29,37)(H3,27,30,31,38).

What are the key properties of 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 558.59 g/mol, XLogP of -0.61, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethylcarbamoyl]phenyl]methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 166130928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).