5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate

C15H24N6O2 — CID 10829528

IUPAC5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate
SMILESCN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCN
InChIInChI=1S/C15H24N6O2/c1-20(2)14-13-15(18-10-17-14)21(11-19-13)8-4-3-5-9-23-12(22)6-7-16/h10-11H,3-9,16H2,1-2H3
InChIKeyHHJFDPPJBRDLAY-UHFFFAOYSA-N
MW320.40 g/mol
LogP0.95
Rot. Bonds9

About 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate

5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate (PubChem CID 10829528) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate.

Molecular Properties

Compound Name5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate
PubChem CID10829528
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate
SMILESCN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCN
InChIInChI=1S/C15H24N6O2/c1-20(2)14-13-15(18-10-17-14)21(11-19-13)8-4-3-5-9-23-12(22)6-7-16/h10-11H,3-9,16H2,1-2H3
InChIKeyHHJFDPPJBRDLAY-UHFFFAOYSA-N
XLogP0.95
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate?
The IUPAC name of 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate (CID 10829528) is 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate.
What is the SMILES notation for 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate?
The canonical SMILES for 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate is CN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCN.
What is the InChIKey of 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate?
The InChIKey is HHJFDPPJBRDLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-20(2)14-13-15(18-10-17-14)21(11-19-13)8-4-3-5-9-23-12(22)6-7-16/h10-11H,3-9,16H2,1-2H3.
What are the key properties of 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate?
5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate has a molecular weight of 320.40 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(dimethylamino)purin-9-yl]pentyl 3-aminopropanoate is sourced from PubChem (CID 10829528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).