butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate

C11H13N5O5 — CID 142652232

IUPACbutyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate
SMILESCCCCOC(=O)NC(=O)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C11H13N5O5/c1-2-3-4-21-11(20)15-10(19)16-5-12-6-7(16)13-9(18)14-8(6)17/h5H,2-4H2,1H3,(H,15,19,20)(H2,13,14,17,18)
InChIKeySKMOHBVEIKGNGX-UHFFFAOYSA-N
MW295.26 g/mol
LogP-0.09
Rot. Bonds3

About butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate

butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate (PubChem CID 142652232) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate.

Molecular Properties

Compound Namebutyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate
PubChem CID142652232
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Namebutyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate
SMILESCCCCOC(=O)NC(=O)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C11H13N5O5/c1-2-3-4-21-11(20)15-10(19)16-5-12-6-7(16)13-9(18)14-8(6)17/h5H,2-4H2,1H3,(H,15,19,20)(H2,13,14,17,18)
InChIKeySKMOHBVEIKGNGX-UHFFFAOYSA-N
XLogP-0.09
TPSA138.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate?
The IUPAC name of butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate (CID 142652232) is butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate.
What is the SMILES notation for butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate?
The canonical SMILES for butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate is CCCCOC(=O)NC(=O)n1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate?
The InChIKey is SKMOHBVEIKGNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-2-3-4-21-11(20)15-10(19)16-5-12-6-7(16)13-9(18)14-8(6)17/h5H,2-4H2,1H3,(H,15,19,20)(H2,13,14,17,18).
What are the key properties of butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate?
butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate has a molecular weight of 295.26 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2,6-dioxo-3H-purine-9-carbonyl)carbamate is sourced from PubChem (CID 142652232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).