5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile

C15H20ClN5O2 — CID 59395706

IUPAC5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
SMILESCCCCCn1c(=O)n(CCCCC#N)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C15H20ClN5O2/c1-2-3-6-9-20-12-11(18-14(16)19-12)13(22)21(15(20)23)10-7-4-5-8-17/h2-7,9-10H2,1H3,(H,18,19)
InChIKeyNCXNEFKJJQAIOQ-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.42
Rot. Bonds8

About 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile

5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile (PubChem CID 59395706) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
PubChem CID59395706
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Name5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
SMILESCCCCCn1c(=O)n(CCCCC#N)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C15H20ClN5O2/c1-2-3-6-9-20-12-11(18-14(16)19-12)13(22)21(15(20)23)10-7-4-5-8-17/h2-7,9-10H2,1H3,(H,18,19)
InChIKeyNCXNEFKJJQAIOQ-UHFFFAOYSA-N
XLogP2.42
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile?
The IUPAC name of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile (CID 59395706) is 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile.
What is the SMILES notation for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile?
The canonical SMILES for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile is CCCCCn1c(=O)n(CCCCC#N)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile?
The InChIKey is NCXNEFKJJQAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-2-3-6-9-20-12-11(18-14(16)19-12)13(22)21(15(20)23)10-7-4-5-8-17/h2-7,9-10H2,1H3,(H,18,19).
What are the key properties of 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile?
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile has a molecular weight of 337.81 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile is sourced from PubChem (CID 59395706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).