N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide

C19H26N8O3S — CID 86816627

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide
SMILESCCCCN(C(=O)CSc1nc2ncncc2[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N8O3S/c1-4-5-6-26(14-15(20)27(8-11(2)3)19(30)25-17(14)29)13(28)9-31-18-23-12-7-21-10-22-16(12)24-18/h7,10-11H,4-6,8-9,20H2,1-3H3,(H,25,29,30)(H,21,22,23,24)
InChIKeyRAINOFISLCWJHA-UHFFFAOYSA-N
MW446.54 g/mol
LogP1.37
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide (PubChem CID 86816627) has the molecular formula C19H26N8O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide
PubChem CID86816627
Molecular FormulaC19H26N8O3S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide
SMILESCCCCN(C(=O)CSc1nc2ncncc2[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N8O3S/c1-4-5-6-26(14-15(20)27(8-11(2)3)19(30)25-17(14)29)13(28)9-31-18-23-12-7-21-10-22-16(12)24-18/h7,10-11H,4-6,8-9,20H2,1-3H3,(H,25,29,30)(H,21,22,23,24)
InChIKeyRAINOFISLCWJHA-UHFFFAOYSA-N
XLogP1.37
TPSA155.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 46486579
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 55530988
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27746935
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(azocan-1-ium-1-yl)-N-butylacetamide
CID 8583532
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 35562005
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-(1H-benzimidazol-2-ylsulfanyl)-N-butylbutanamide
CID 24686870
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(2-chlorophenyl)propanamide
CID 31492440
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(2-fluorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 26183585
(2E,4E)-N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylhexa-2,4-dienamide
CID 38019279

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide (CID 86816627) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide is CCCCN(C(=O)CSc1nc2ncncc2[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide?
The InChIKey is RAINOFISLCWJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O3S/c1-4-5-6-26(14-15(20)27(8-11(2)3)19(30)25-17(14)29)13(28)9-31-18-23-12-7-21-10-22-16(12)24-18/h7,10-11H,4-6,8-9,20H2,1-3H3,(H,25,29,30)(H,21,22,23,24).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide has a molecular weight of 446.54 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(7H-purin-8-ylsulfanyl)acetamide is sourced from PubChem (CID 86816627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).