A1H3C

5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid

Created:	2024-02-01
Last modified:	2024-02-14

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1 entries where A1H3C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	4
Bond Count	62
Aromatic Bond Count	22

2D diagram of A1H3C

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Chemical Component Summary
Name	5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid
Systematic Name (OpenEye OEToolkits)	5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid
Formula	C₂₄ H₂₃ N₅ O₅ S
Molecular Weight	493.535
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O)[C@@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChI	InChI	1.06	InChI=1S/C24H23N5O5S/c25-21-18-22(27-11-26-21)29(12-28-18)23-20(31)19(30)17(34-23)10-35-9-13-6-7-15(16(8-13)24(32)33)14-4-2-1-3-5-14/h1-8,11-12,17,19-20,23,30-31H,9-10H2,(H,32,33)(H2,25,26,27)
InChIKey	InChI	1.06	UYWKUMPLJFKERM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	170459227

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