8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione

C29H36N6O5 — CID 66995909

IUPAC8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H36N6O5/c1-3-16-34-28(37)26-27(33(29(34)38)17-14-21-10-12-23(13-11-21)35(39)40)31-25(19-22-8-6-5-7-9-22)32(26)18-15-30-20-24(36)4-2/h5-13,24,30,36H,3-4,14-20H2,1-2H3
InChIKeyIYEQUJROMVXYKU-UHFFFAOYSA-N
MW548.64 g/mol
LogP2.87
Rot. Bonds14

About 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione

8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione (PubChem CID 66995909) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
PubChem CID66995909
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C29H36N6O5/c1-3-16-34-28(37)26-27(33(29(34)38)17-14-21-10-12-23(13-11-21)35(39)40)31-25(19-22-8-6-5-7-9-22)32(26)18-15-30-20-24(36)4-2/h5-13,24,30,36H,3-4,14-20H2,1-2H3
InChIKeyIYEQUJROMVXYKU-UHFFFAOYSA-N
XLogP2.87
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione?
The IUPAC name of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione (CID 66995909) is 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione?
The InChIKey is IYEQUJROMVXYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-3-16-34-28(37)26-27(33(29(34)38)17-14-21-10-12-23(13-11-21)35(39)40)31-25(19-22-8-6-5-7-9-22)32(26)18-15-30-20-24(36)4-2/h5-13,24,30,36H,3-4,14-20H2,1-2H3.
What are the key properties of 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione?
8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione has a molecular weight of 548.64 g/mol, XLogP of 2.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 66995909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).