pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate

C18H27N5O5 — CID 3102700

IUPACpentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate
SMILESCCCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C18H27N5O5/c1-4-5-6-9-28-13(24)12-23-16(25)14-15(21(3)18(23)26)19-17(20(14)2)22-7-10-27-11-8-22/h4-12H2,1-3H3
InChIKeyRCSSFRNDLJVBJN-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.00
Rot. Bonds7

About pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate

pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate (PubChem CID 3102700) has the molecular formula C18H27N5O5 and a molecular weight of 393.44 g/mol. Its IUPAC name is pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate
PubChem CID3102700
Molecular FormulaC18H27N5O5
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Namepentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate
SMILESCCCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O
InChIInChI=1S/C18H27N5O5/c1-4-5-6-9-28-13(24)12-23-16(25)14-15(21(3)18(23)26)19-17(20(14)2)22-7-10-27-11-8-22/h4-12H2,1-3H3
InChIKeyRCSSFRNDLJVBJN-UHFFFAOYSA-N
XLogP0.00
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate (CID 3102700) is pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate is CCCCCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O.
What is the InChIKey of pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is RCSSFRNDLJVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5/c1-4-5-6-9-28-13(24)12-23-16(25)14-15(21(3)18(23)26)19-17(20(14)2)22-7-10-27-11-8-22/h4-12H2,1-3H3.
What are the key properties of pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate?
pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 393.44 g/mol, XLogP of 0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3,7-dimethyl-8-morpholin-4-yl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 3102700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).