N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

C13H19N5O3S — CID 3580076

IUPACN-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)NC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C13H19N5O3S/c1-13(2,3)16-7(19)6-22-11-14-8-9(15-11)17(4)12(21)18(5)10(8)20/h6H2,1-5H3,(H,14,15)(H,16,19)
InChIKeyZZGPKUITQOJMRG-UHFFFAOYSA-N
MW325.39 g/mol
LogP-0.03
Rot. Bonds3

About N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide

N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (PubChem CID 3580076) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
PubChem CID3580076
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC NameN-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILESCn1c(=O)c2[nH]c(SCC(=O)NC(C)(C)C)nc2n(C)c1=O
InChIInChI=1S/C13H19N5O3S/c1-13(2,3)16-7(19)6-22-11-14-8-9(15-11)17(4)12(21)18(5)10(8)20/h6H2,1-5H3,(H,14,15)(H,16,19)
InChIKeyZZGPKUITQOJMRG-UHFFFAOYSA-N
XLogP-0.03
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
N-tert-butyl-2-(6-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 7424373
N-tert-butyl-2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3188050
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetamide
CID 6458625

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide (CID 3580076) is N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is Cn1c(=O)c2[nH]c(SCC(=O)NC(C)(C)C)nc2n(C)c1=O.
What is the InChIKey of N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
The InChIKey is ZZGPKUITQOJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-13(2,3)16-7(19)6-22-11-14-8-9(15-11)17(4)12(21)18(5)10(8)20/h6H2,1-5H3,(H,14,15)(H,16,19).
What are the key properties of N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide has a molecular weight of 325.39 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 3580076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).