7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione

C25H20ClN5O6 — CID 5234533

IUPAC7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1
InChIInChI=1S/C25H20ClN5O6/c1-36-12-11-29-23-21(24(32)28-25(29)33)30(14-15-5-3-2-4-6-15)22(27-23)20-10-9-19(37-20)17-8-7-16(26)13-18(17)31(34)35/h2-10,13H,11-12,14H2,1H3,(H,28,32,33)
InChIKeyBFAGKAYIRHYAIB-UHFFFAOYSA-N
MW521.92 g/mol
LogP4.07
Rot. Bonds8

About 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione

7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione (PubChem CID 5234533) has the molecular formula C25H20ClN5O6 and a molecular weight of 521.92 g/mol. Its IUPAC name is 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione
PubChem CID5234533
Molecular FormulaC25H20ClN5O6
Molecular Weight521.92 g/mol
Exact Mass521.11
IUPAC Name7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione
SMILESCOCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1
InChIInChI=1S/C25H20ClN5O6/c1-36-12-11-29-23-21(24(32)28-25(29)33)30(14-15-5-3-2-4-6-15)22(27-23)20-10-9-19(37-20)17-8-7-16(26)13-18(17)31(34)35/h2-10,13H,11-12,14H2,1H3,(H,28,32,33)
InChIKeyBFAGKAYIRHYAIB-UHFFFAOYSA-N
XLogP4.07
TPSA138.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.92
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione (CID 5234533) is 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione is COCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione?
The InChIKey is BFAGKAYIRHYAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O6/c1-36-12-11-29-23-21(24(32)28-25(29)33)30(14-15-5-3-2-4-6-15)22(27-23)20-10-9-19(37-20)17-8-7-16(26)13-18(17)31(34)35/h2-10,13H,11-12,14H2,1H3,(H,28,32,33).
What are the key properties of 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione?
7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione has a molecular weight of 521.92 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-(2-methoxyethyl)purine-2,6-dione is sourced from PubChem (CID 5234533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).