N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide

C26H33N5O4 — CID 3955060

IUPACN-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c1ncn2Cc1ccco1
InChIInChI=1S/C26H33N5O4/c1-2-3-6-30-23-22(29(16-27-23)14-20-5-4-7-35-20)24(33)31(25(30)34)15-21(32)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-5,7,16-19H,2-3,6,8-15H2,1H3,(H,28,32)
InChIKeyHUOCUVCYQWBYMQ-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.89
Rot. Bonds8

About N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide

N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide (PubChem CID 3955060) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide
PubChem CID3955060
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide
SMILESCCCCn1c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c1ncn2Cc1ccco1
InChIInChI=1S/C26H33N5O4/c1-2-3-6-30-23-22(29(16-27-23)14-20-5-4-7-35-20)24(33)31(25(30)34)15-21(32)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-5,7,16-19H,2-3,6,8-15H2,1H3,(H,28,32)
InChIKeyHUOCUVCYQWBYMQ-UHFFFAOYSA-N
XLogP2.89
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide (CID 3955060) is N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide is CCCCn1c(=O)n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c1ncn2Cc1ccco1.
What is the InChIKey of N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide?
The InChIKey is HUOCUVCYQWBYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-2-3-6-30-23-22(29(16-27-23)14-20-5-4-7-35-20)24(33)31(25(30)34)15-21(32)28-26-11-17-8-18(12-26)10-19(9-17)13-26/h4-5,7,16-19H,2-3,6,8-15H2,1H3,(H,28,32).
What are the key properties of N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide?
N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide has a molecular weight of 479.58 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide is sourced from PubChem (CID 3955060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).