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

C17H25N5O5 — CID 655448

IUPACpentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-3-4-5-8-27-12(23)11-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-6-9-26-10-7-21/h3-11H2,1-2H3,(H,19,24,25)
InChIKeyYCUDSURKQNRWKI-UHFFFAOYSA-N
MW379.42 g/mol
LogP-0.01
Rot. Bonds7

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

pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate (PubChem CID 655448) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
PubChem CID655448
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Namepentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate
SMILESCCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H25N5O5/c1-3-4-5-8-27-12(23)11-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-6-9-26-10-7-21/h3-11H2,1-2H3,(H,19,24,25)
InChIKeyYCUDSURKQNRWKI-UHFFFAOYSA-N
XLogP-0.01
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate (CID 655448) is pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate is CCCCCOC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is YCUDSURKQNRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5/c1-3-4-5-8-27-12(23)11-22-13-14(20(2)17(25)19-15(13)24)18-16(22)21-6-9-26-10-7-21/h3-11H2,1-2H3,(H,19,24,25).
What are the key properties of pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate?
pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 379.42 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3-methyl-8-morpholin-4-yl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 655448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).