8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione

C16H26N4O5S — CID 21258173

IUPAC8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCS(=O)(=O)CCO)c1=O
InChIInChI=1S/C16H26N4O5S/c1-5-6-20-13(22)11-12(18-14(17-11)16(2,3)4)19(15(20)23)7-9-26(24,25)10-8-21/h21H,5-10H2,1-4H3,(H,17,18)
InChIKeyUYSDIOIRHYWMEM-UHFFFAOYSA-N
MW386.47 g/mol
LogP0.00
Rot. Bonds7

About 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione

8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 21258173) has the molecular formula C16H26N4O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione
PubChem CID21258173
Molecular FormulaC16H26N4O5S
Molecular Weight386.47 g/mol
Exact Mass386.16
IUPAC Name8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCS(=O)(=O)CCO)c1=O
InChIInChI=1S/C16H26N4O5S/c1-5-6-20-13(22)11-12(18-14(17-11)16(2,3)4)19(15(20)23)7-9-26(24,25)10-8-21/h21H,5-10H2,1-4H3,(H,17,18)
InChIKeyUYSDIOIRHYWMEM-UHFFFAOYSA-N
XLogP0.00
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione with MolForge

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Related Compounds

3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
CID 70242188
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239952
8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266739
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 11197685
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 19003755
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
CID 5461877
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione (CID 21258173) is 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C(C)(C)C)nc2n(CCS(=O)(=O)CCO)c1=O.
What is the InChIKey of 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is UYSDIOIRHYWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O5S/c1-5-6-20-13(22)11-12(18-14(17-11)16(2,3)4)19(15(20)23)7-9-26(24,25)10-8-21/h21H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione?
8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 386.47 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[2-(2-hydroxyethylsulfonyl)ethyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 21258173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).