3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione

C20H23ClN8O2 — CID 68515637

IUPAC3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCn2nnnc2CCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-16(22-19(21)23-17)18(30)28(20(27)31)12-13-29-15(24-25-26-29)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,22,23)
InChIKeyRRGJNSPRZXWONR-UHFFFAOYSA-N
MW442.91 g/mol
LogP1.81
Rot. Bonds9

About 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione (PubChem CID 68515637) has the molecular formula C20H23ClN8O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione
PubChem CID68515637
Molecular FormulaC20H23ClN8O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCn2nnnc2CCc2ccccc2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-16(22-19(21)23-17)18(30)28(20(27)31)12-13-29-15(24-25-26-29)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,22,23)
InChIKeyRRGJNSPRZXWONR-UHFFFAOYSA-N
XLogP1.81
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione (CID 68515637) is 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCn2nnnc2CCc2ccccc2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione?
The InChIKey is RRGJNSPRZXWONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O2/c1-2-3-11-27-17-16(22-19(21)23-17)18(30)28(20(27)31)12-13-29-15(24-25-26-29)10-9-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,22,23).
What are the key properties of 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione has a molecular weight of 442.91 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[2-[5-(2-phenylethyl)tetrazol-1-yl]ethyl]-7H-purine-2,6-dione is sourced from PubChem (CID 68515637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).