N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide

C13H17N5O4 — CID 153282963

IUPACN-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide
SMILESCCCCn1c(=O)[nH]c2nc(N(C(C)=O)C(C)=O)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O4/c1-4-5-6-17-9-10(15-13(17)22)14-12(16-11(9)21)18(7(2)19)8(3)20/h4-6H2,1-3H3,(H2,14,15,16,21,22)
InChIKeyHMXRSXMEUWDOKA-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.11
Rot. Bonds4

About N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide

N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide (PubChem CID 153282963) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide.

Molecular Properties

Compound NameN-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide
PubChem CID153282963
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC NameN-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide
SMILESCCCCn1c(=O)[nH]c2nc(N(C(C)=O)C(C)=O)[nH]c(=O)c21
InChIInChI=1S/C13H17N5O4/c1-4-5-6-17-9-10(15-13(17)22)14-12(16-11(9)21)18(7(2)19)8(3)20/h4-6H2,1-3H3,(H2,14,15,16,21,22)
InChIKeyHMXRSXMEUWDOKA-UHFFFAOYSA-N
XLogP0.11
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide?
The IUPAC name of N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide (CID 153282963) is N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide.
What is the SMILES notation for N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide?
The canonical SMILES for N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide is CCCCn1c(=O)[nH]c2nc(N(C(C)=O)C(C)=O)[nH]c(=O)c21.
What is the InChIKey of N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide?
The InChIKey is HMXRSXMEUWDOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-4-5-6-17-9-10(15-13(17)22)14-12(16-11(9)21)18(7(2)19)8(3)20/h4-6H2,1-3H3,(H2,14,15,16,21,22).
What are the key properties of N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide?
N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide has a molecular weight of 307.31 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(7-butyl-6,8-dioxo-1,9-dihydropurin-2-yl)acetamide is sourced from PubChem (CID 153282963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).