8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione

C23H23N5O4 — CID 18449559

IUPAC8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C23H23N5O4/c1-2-12-27-22(29)20-21(25-19(24-20)15-16-7-4-3-5-8-16)26(23(27)30)13-11-17-9-6-10-18(14-17)28(31)32/h3-10,14H,2,11-13,15H2,1H3,(H,24,25)
InChIKeyBUORNFDHJWIWOF-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.04
Rot. Bonds8

About 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione

8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 18449559) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
PubChem CID18449559
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C23H23N5O4/c1-2-12-27-22(29)20-21(25-19(24-20)15-16-7-4-3-5-8-16)26(23(27)30)13-11-17-9-6-10-18(14-17)28(31)32/h3-10,14H,2,11-13,15H2,1H3,(H,24,25)
InChIKeyBUORNFDHJWIWOF-UHFFFAOYSA-N
XLogP3.04
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione (CID 18449559) is 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is BUORNFDHJWIWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-2-12-27-22(29)20-21(25-19(24-20)15-16-7-4-3-5-8-16)26(23(27)30)13-11-17-9-6-10-18(14-17)28(31)32/h3-10,14H,2,11-13,15H2,1H3,(H,24,25).
What are the key properties of 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione?
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 433.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 18449559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).