benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C23H21N5O5 — CID 16626845

IUPACbenzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H21N5O5/c1-15-11-27-19-20(24-22(27)26(15)12-17-9-6-10-32-17)25(2)23(31)28(21(19)30)13-18(29)33-14-16-7-4-3-5-8-16/h3-11H,12-14H2,1-2H3
InChIKeyWCCNEPUTLZRVEV-UHFFFAOYSA-N
MW447.45 g/mol
LogP1.84
Rot. Bonds6

About benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16626845) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16626845
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Namebenzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C23H21N5O5/c1-15-11-27-19-20(24-22(27)26(15)12-17-9-6-10-32-17)25(2)23(31)28(21(19)30)13-18(29)33-14-16-7-4-3-5-8-16/h3-11H,12-14H2,1-2H3
InChIKeyWCCNEPUTLZRVEV-UHFFFAOYSA-N
XLogP1.84
TPSA105.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16626845) is benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1.
What is the InChIKey of benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is WCCNEPUTLZRVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-15-11-27-19-20(24-22(27)26(15)12-17-9-6-10-32-17)25(2)23(31)28(21(19)30)13-18(29)33-14-16-7-4-3-5-8-16/h3-11H,12-14H2,1-2H3.
What are the key properties of benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 447.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(furan-2-ylmethyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16626845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).