(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid

C8H6N4O2S — CID 10376244

IUPAC(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C\Sc1ncnc2nc[nH]c12
InChIInChI=1S/C8H6N4O2S/c13-5(14)1-2-15-8-6-7(10-3-9-6)11-4-12-8/h1-4H,(H,13,14)(H,9,10,11,12)/b2-1-
InChIKeyJFBVDMIUMQUOAC-UPHRSURJSA-N
MW222.23 g/mol
LogP1.04
Rot. Bonds3

About (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid

(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid (PubChem CID 10376244) has the molecular formula C8H6N4O2S and a molecular weight of 222.23 g/mol. Its IUPAC name is (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
PubChem CID10376244
Molecular FormulaC8H6N4O2S
Molecular Weight222.23 g/mol
Exact Mass222.02
IUPAC Name(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C\Sc1ncnc2nc[nH]c12
InChIInChI=1S/C8H6N4O2S/c13-5(14)1-2-15-8-6-7(10-3-9-6)11-4-12-8/h1-4H,(H,13,14)(H,9,10,11,12)/b2-1-
InChIKeyJFBVDMIUMQUOAC-UPHRSURJSA-N
XLogP1.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
2-amino-4-(7H-purin-6-ylsulfanyl)butanoic acid
CID 21122775
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
6-[4-(7H-purin-6-ylsulfanyl)butylsulfanyl]-7H-purine
CID 3844803
2-(7H-purin-6-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 63098084
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
2-bromo-6-(7H-purin-6-ylsulfanyl)benzoic acid
CID 114888782
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 62253999
methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
CID 77075022

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid (CID 10376244) is (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid is O=C(O)/C=C\Sc1ncnc2nc[nH]c12.
What is the InChIKey of (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid?
The InChIKey is JFBVDMIUMQUOAC-UPHRSURJSA-N. The full InChI is InChI=1S/C8H6N4O2S/c13-5(14)1-2-15-8-6-7(10-3-9-6)11-4-12-8/h1-4H,(H,13,14)(H,9,10,11,12)/b2-1-.
What are the key properties of (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid?
(Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid has a molecular weight of 222.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(7H-purin-6-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 10376244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).