8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione

C30H38N6O6 — CID 66995737

IUPAC8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
SMILESCCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H38N6O6/c1-3-32(19-20-37)17-18-33-26(22-24-8-5-4-6-9-24)31-28-27(33)29(38)35(15-7-21-42-2)30(39)34(28)16-14-23-10-12-25(13-11-23)36(40)41/h4-6,8-13,37H,3,7,14-22H2,1-2H3
InChIKeyVRBCPNSWEDJRJJ-UHFFFAOYSA-N
MW578.67 g/mol
LogP2.45
Rot. Bonds16

About 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione (PubChem CID 66995737) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
PubChem CID66995737
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
SMILESCCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H38N6O6/c1-3-32(19-20-37)17-18-33-26(22-24-8-5-4-6-9-24)31-28-27(33)29(38)35(15-7-21-42-2)30(39)34(28)16-14-23-10-12-25(13-11-23)36(40)41/h4-6,8-13,37H,3,7,14-22H2,1-2H3
InChIKeyVRBCPNSWEDJRJJ-UHFFFAOYSA-N
XLogP2.45
TPSA137.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?
The IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione (CID 66995737) is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione is CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?
The InChIKey is VRBCPNSWEDJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-3-32(19-20-37)17-18-33-26(22-24-8-5-4-6-9-24)31-28-27(33)29(38)35(15-7-21-42-2)30(39)34(28)16-14-23-10-12-25(13-11-23)36(40)41/h4-6,8-13,37H,3,7,14-22H2,1-2H3.
What are the key properties of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?
8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione has a molecular weight of 578.67 g/mol, XLogP of 2.45, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 66995737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).