(2R)-2-(7H-purin-6-ylsulfanyl)propanoate

C8H7N4O2S- — CID 7644850

IUPAC(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
SMILESC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)[O-]
InChIInChI=1S/C8H8N4O2S/c1-4(8(13)14)15-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,13,14)(H,9,10,11,12)/p-1/t4-/m1/s1
InChIKeyIZWZDXLHEAFSGF-SCSAIBSYSA-M
MW223.24 g/mol
LogP-0.42
Rot. Bonds3

About (2R)-2-(7H-purin-6-ylsulfanyl)propanoate

(2R)-2-(7H-purin-6-ylsulfanyl)propanoate (PubChem CID 7644850) has the molecular formula C8H7N4O2S- and a molecular weight of 223.24 g/mol. Its IUPAC name is (2R)-2-(7H-purin-6-ylsulfanyl)propanoate.

Molecular Properties

Compound Name(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
PubChem CID7644850
Molecular FormulaC8H7N4O2S-
Molecular Weight223.24 g/mol
Exact Mass223.03
IUPAC Name(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
SMILESC[C@@H](Sc1ncnc2nc[nH]c12)C(=O)[O-]
InChIInChI=1S/C8H8N4O2S/c1-4(8(13)14)15-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,13,14)(H,9,10,11,12)/p-1/t4-/m1/s1
InChIKeyIZWZDXLHEAFSGF-SCSAIBSYSA-M
XLogP-0.42
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 124566871
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
sodium;2-hydroxypropanoate;7H-purin-6-amine
CID 175024161
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
1-phenyl-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62253975

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7H-purin-6-ylsulfanyl)propanoate?
The IUPAC name of (2R)-2-(7H-purin-6-ylsulfanyl)propanoate (CID 7644850) is (2R)-2-(7H-purin-6-ylsulfanyl)propanoate.
What is the SMILES notation for (2R)-2-(7H-purin-6-ylsulfanyl)propanoate?
The canonical SMILES for (2R)-2-(7H-purin-6-ylsulfanyl)propanoate is C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)[O-].
What is the InChIKey of (2R)-2-(7H-purin-6-ylsulfanyl)propanoate?
The InChIKey is IZWZDXLHEAFSGF-SCSAIBSYSA-M. The full InChI is InChI=1S/C8H8N4O2S/c1-4(8(13)14)15-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,13,14)(H,9,10,11,12)/p-1/t4-/m1/s1.
What are the key properties of (2R)-2-(7H-purin-6-ylsulfanyl)propanoate?
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate has a molecular weight of 223.24 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7H-purin-6-ylsulfanyl)propanoate is sourced from PubChem (CID 7644850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).