A1H3D

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

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

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1 entries where A1H3D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	16

2D diagram of A1H3D

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Chemical Component Summary
Name	3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid
Formula	C₁₈ H₁₉ N₅ O₅ S
Molecular Weight	417.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(c4)C(O)=O)[C@H](O)[C@@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.06	InChI=1S/C18H19N5O5S/c19-15-12-16(21-7-20-15)23(8-22-12)17-14(25)13(24)11(28-17)6-29-5-9-2-1-3-10(4-9)18(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,26,27)(H2,19,20,21)
InChIKey	InChI	1.06	FRBGIZZDIAVFAN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4874278
PubChem	164628824
ChEMBL	CHEMBL4874278

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