methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate

C12H17N5O2S — CID 62254340

IUPACmethyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
SMILESCNC(C)(CCSc1ncnc2nc[nH]c12)C(=O)OC
InChIInChI=1S/C12H17N5O2S/c1-12(13-2,11(18)19-3)4-5-20-10-8-9(15-6-14-8)16-7-17-10/h6-7,13H,4-5H2,1-3H3,(H,14,15,16,17)
InChIKeyLMHJVKZPMIWLDQ-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.99
Rot. Bonds6

About methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate

methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate (PubChem CID 62254340) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
PubChem CID62254340
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Namemethyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
SMILESCNC(C)(CCSc1ncnc2nc[nH]c12)C(=O)OC
InChIInChI=1S/C12H17N5O2S/c1-12(13-2,11(18)19-3)4-5-20-10-8-9(15-6-14-8)16-7-17-10/h6-7,13H,4-5H2,1-3H3,(H,14,15,16,17)
InChIKeyLMHJVKZPMIWLDQ-UHFFFAOYSA-N
XLogP0.99
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
N-methyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 62255575
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
CID 62253618
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
2,2-dimethyl-5-(7H-purin-6-ylsulfanyl)pentanenitrile
CID 65257500
2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide
CID 62254679
1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea
CID 522954
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate (CID 62254340) is methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate is CNC(C)(CCSc1ncnc2nc[nH]c12)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate?
The InChIKey is LMHJVKZPMIWLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-12(13-2,11(18)19-3)4-5-20-10-8-9(15-6-14-8)16-7-17-10/h6-7,13H,4-5H2,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate?
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate has a molecular weight of 295.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate is sourced from PubChem (CID 62254340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).