methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate

C12H17N5O2S — CID 64703508

IUPACmethyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2S/c1-7(4-12(2,13)11(18)19-3)20-10-8-9(15-5-14-8)16-6-17-10/h5-7H,4,13H2,1-3H3,(H,14,15,16,17)
InChIKeyMBBNNEPDARXAGP-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.11
Rot. Bonds5

About methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate

methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate (PubChem CID 64703508) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
PubChem CID64703508
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Namemethyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
SMILESCOC(=O)C(C)(N)CC(C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C12H17N5O2S/c1-7(4-12(2,13)11(18)19-3)20-10-8-9(15-5-14-8)16-6-17-10/h5-7H,4,13H2,1-3H3,(H,14,15,16,17)
InChIKeyMBBNNEPDARXAGP-UHFFFAOYSA-N
XLogP1.11
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
2-methyl-2-(propan-2-ylamino)-3-(7H-purin-6-ylsulfanyl)propanamide
CID 62254679
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
methyl 2-amino-2-methyl-4-(4-methylphenyl)sulfanylpentanoate
CID 64709686
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate?
The IUPAC name of methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate (CID 64703508) is methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate is COC(=O)C(C)(N)CC(C)Sc1ncnc2nc[nH]c12.
What is the InChIKey of methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate?
The InChIKey is MBBNNEPDARXAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-7(4-12(2,13)11(18)19-3)20-10-8-9(15-5-14-8)16-6-17-10/h5-7H,4,13H2,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate?
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate has a molecular weight of 295.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate is sourced from PubChem (CID 64703508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).