7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione

C34H30N8O4 — CID 4528383

IUPAC7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cn3c(=O)c4c(ncn4Cc4ccccc4)n(C)c3=O)cc2)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C34H30N8O4/c1-37-29-27(39(21-35-29)17-23-9-5-3-6-10-23)31(43)41(33(37)45)19-25-13-15-26(16-14-25)20-42-32(44)28-30(38(2)34(42)46)36-22-40(28)18-24-11-7-4-8-12-24/h3-16,21-22H,17-20H2,1-2H3
InChIKeyFIGBEGPSWQHYFP-UHFFFAOYSA-N
MW614.67 g/mol
LogP2.30
Rot. Bonds8

About 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione

7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 4528383) has the molecular formula C34H30N8O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione
PubChem CID4528383
Molecular FormulaC34H30N8O4
Molecular Weight614.67 g/mol
Exact Mass614.24
IUPAC Name7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(Cc2ccc(Cn3c(=O)c4c(ncn4Cc4ccccc4)n(C)c3=O)cc2)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C34H30N8O4/c1-37-29-27(39(21-35-29)17-23-9-5-3-6-10-23)31(43)41(33(37)45)19-25-13-15-26(16-14-25)20-42-32(44)28-30(38(2)34(42)46)36-22-40(28)18-24-11-7-4-8-12-24/h3-16,21-22H,17-20H2,1-2H3
InChIKeyFIGBEGPSWQHYFP-UHFFFAOYSA-N
XLogP2.30
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione (CID 4528383) is 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)n(Cc2ccc(Cn3c(=O)c4c(ncn4Cc4ccccc4)n(C)c3=O)cc2)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is FIGBEGPSWQHYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O4/c1-37-29-27(39(21-35-29)17-23-9-5-3-6-10-23)31(43)41(33(37)45)19-25-13-15-26(16-14-25)20-42-32(44)28-30(38(2)34(42)46)36-22-40(28)18-24-11-7-4-8-12-24/h3-16,21-22H,17-20H2,1-2H3.
What are the key properties of 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione?
7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 614.67 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-[[4-[(7-benzyl-3-methyl-2,6-dioxopurin-1-yl)methyl]phenyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 4528383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).