N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide

C21H33N5O4S — CID 18767743

IUPACN-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CNS(C)(=O)=O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C21H33N5O4S/c1-4-12-25-16-15(17(27)26(13-5-2)19(25)28)23-18(24-16)21-9-6-20(7-10-21,8-11-21)14-22-31(3,29)30/h22H,4-14H2,1-3H3,(H,23,24)
InChIKeyHYFAZGOGFYPJQK-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.85
Rot. Bonds8

About N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide

N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide (PubChem CID 18767743) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
PubChem CID18767743
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC NameN-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
SMILESCCCn1c(=O)c2[nH]c(C34CCC(CNS(C)(=O)=O)(CC3)CC4)nc2n(CCC)c1=O
InChIInChI=1S/C21H33N5O4S/c1-4-12-25-16-15(17(27)26(13-5-2)19(25)28)23-18(24-16)21-9-6-20(7-10-21,8-11-21)14-22-31(3,29)30/h22H,4-14H2,1-3H3,(H,23,24)
InChIKeyHYFAZGOGFYPJQK-UHFFFAOYSA-N
XLogP1.85
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methylamino]acetic acid
CID 18767669
8-(4-ethenyl-1-bicyclo[2.2.2]octanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 18767730
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]prop-2-enenitrile
CID 18767654
methyl 4-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]butanoate
CID 11995553
1,3-dipropyl-8-[4-(2H-tetrazol-5-yl)-1-bicyclo[2.2.2]octanyl]-7H-purine-2,6-dione
CID 18767617
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
8-[4-(2-diethoxyphosphorylethenyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 91459113
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-2-oxabicyclo[2.2.2]octane-1-carbaldehyde
CID 18767721
(3S)-3-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]butanoic acid
CID 20600670
4-[3-(2-methoxyethyl)-2,6-dioxo-1-propyl-7H-purin-8-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 18767702
3-[4-(6-oxo-1,3-dipropyl-2-sulfanylidene-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
CID 18767637

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide (CID 18767743) is N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide is CCCn1c(=O)c2[nH]c(C34CCC(CNS(C)(=O)=O)(CC3)CC4)nc2n(CCC)c1=O.
What is the InChIKey of N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The InChIKey is HYFAZGOGFYPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-4-12-25-16-15(17(27)26(13-5-2)19(25)28)23-18(24-16)21-9-6-20(7-10-21,8-11-21)14-22-31(3,29)30/h22H,4-14H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide is sourced from PubChem (CID 18767743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).