6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione

C23H23N5O3 — CID 4889770

IUPAC6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c1-16-14-28-19-20(24-22(28)27(16)15-18-11-7-13-31-18)25(2)23(30)26(21(19)29)12-6-10-17-8-4-3-5-9-17/h3-5,7-9,11,13-14H,6,10,12,15H2,1-2H3
InChIKeyVVGHFTAQDMDDSD-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.73
Rot. Bonds6

About 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione

6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4889770) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4889770
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c1-16-14-28-19-20(24-22(28)27(16)15-18-11-7-13-31-18)25(2)23(30)26(21(19)29)12-6-10-17-8-4-3-5-9-17/h3-5,7-9,11,13-14H,6,10,12,15H2,1-2H3
InChIKeyVVGHFTAQDMDDSD-UHFFFAOYSA-N
XLogP2.73
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione (CID 4889770) is 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is VVGHFTAQDMDDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-16-14-28-19-20(24-22(28)27(16)15-18-11-7-13-31-18)25(2)23(30)26(21(19)29)12-6-10-17-8-4-3-5-9-17/h3-5,7-9,11,13-14H,6,10,12,15H2,1-2H3.
What are the key properties of 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione?
6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-4,7-dimethyl-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4889770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).