methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate

C21H32N6O5 — CID 67845730

IUPACmethyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n(C)c2n(CC(N)=O)c1=O
InChIInChI=1S/C21H32N6O5/c1-25-16(7-6-14-8-10-23-11-9-14)24-18-19(25)27(13-15(22)28)21(31)26(20(18)30)12-4-3-5-17(29)32-2/h14,23H,3-13H2,1-2H3,(H2,22,28)
InChIKeyZHUGLWYSMKXQRQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP-0.34
Rot. Bonds10

About methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate

methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate (PubChem CID 67845730) has the molecular formula C21H32N6O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate
PubChem CID67845730
Molecular FormulaC21H32N6O5
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Namemethyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n(C)c2n(CC(N)=O)c1=O
InChIInChI=1S/C21H32N6O5/c1-25-16(7-6-14-8-10-23-11-9-14)24-18-19(25)27(13-15(22)28)21(31)26(20(18)30)12-4-3-5-17(29)32-2/h14,23H,3-13H2,1-2H3,(H2,22,28)
InChIKeyZHUGLWYSMKXQRQ-UHFFFAOYSA-N
XLogP-0.34
TPSA143.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
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 methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate (CID 67845730) is methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate is COC(=O)CCCCn1c(=O)c2nc(CCC3CCNCC3)n(C)c2n(CC(N)=O)c1=O.
What is the InChIKey of methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate?
The InChIKey is ZHUGLWYSMKXQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O5/c1-25-16(7-6-14-8-10-23-11-9-14)24-18-19(25)27(13-15(22)28)21(31)26(20(18)30)12-4-3-5-17(29)32-2/h14,23H,3-13H2,1-2H3,(H2,22,28).
What are the key properties of methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate?
methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate has a molecular weight of 448.52 g/mol, XLogP of -0.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate is sourced from PubChem (CID 67845730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).