S-Inosyl-L-homocysteine
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid
Molecular Identity
S-Inosyl-L-homocysteine
(2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID: 135398693
S-inosyl-L-homocysteine is L-homocysteine substituted at sulfur by a 5'-deoxyinosin-5'-yl group. It is a tautomer of a S-inosyl-L-homocysteine zwitterion.
2D Structure
Properties
C14H19N5O6S
Molecular Formula
385.40
Molecular Weight
g/mol
385.1056
Exact Mass
Da
-3.8
XLogP
Drug-like (Lipinski: < 5)
198
TPSA
May have limited oral absorption
5
H-Bond Donors
10
H-Bond Acceptors
580
Complexity
SMILES
Canonical SMILES
SMILES: C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)OIsomeric SMILES
SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)OSynonyms(15)
S-Inosyl-L-homocysteineCHEMBL559715S-(5'-deoxyinosin-5'-yl)-L-homocysteine(2s)-2-Amino-4-({[(2s,3s,4r,5r)-3,4-Dihydroxy-5-(6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)tetrahydrofuran-2-Yl]methyl}thio)butanoic AcidSIBS-inosinylhomocysteineorb3179922SCHEMBL3515045SCHEMBL27092964CHEBI:17010BDBM50294480C03431Q27102172(2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)17298-56-5
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to S-Inosyl-L-homocysteine
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