8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione

C19H20Cl2N8O2 — CID 59395816

IUPAC8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnnc2Cc2ccccc2Cl)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C19H20Cl2N8O2/c1-2-8-27-16-15(22-18(21)23-16)17(30)28(19(27)31)9-5-10-29-14(24-25-26-29)11-12-6-3-4-7-13(12)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,22,23)
InChIKeyFOZNDIHJNVBZBU-UHFFFAOYSA-N
MW463.33 g/mol
LogP2.27
Rot. Bonds8

About 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione

8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 59395816) has the molecular formula C19H20Cl2N8O2 and a molecular weight of 463.33 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione
PubChem CID59395816
Molecular FormulaC19H20Cl2N8O2
Molecular Weight463.33 g/mol
Exact Mass462.11
IUPAC Name8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnnc2Cc2ccccc2Cl)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C19H20Cl2N8O2/c1-2-8-27-16-15(22-18(21)23-16)17(30)28(19(27)31)9-5-10-29-14(24-25-26-29)11-12-6-3-4-7-13(12)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,22,23)
InChIKeyFOZNDIHJNVBZBU-UHFFFAOYSA-N
XLogP2.27
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 59395816) is 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnnc2Cc2ccccc2Cl)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is FOZNDIHJNVBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N8O2/c1-2-8-27-16-15(22-18(21)23-16)17(30)28(19(27)31)9-5-10-29-14(24-25-26-29)11-12-6-3-4-7-13(12)20/h3-4,6-7H,2,5,8-11H2,1H3,(H,22,23).
What are the key properties of 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione?
8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 463.33 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[5-[(2-chlorophenyl)methyl]tetrazol-1-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).