A1H3A

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

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

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1 entries where A1H3A 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 A1H3A

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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-chloranyl-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-chloranyl-benzoic acid
Formula	C₁₈ H₁₈ Cl N₅ O₅ S
Molecular Weight	451.884
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c4)C(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl
InChI	InChI	1.06	InChI=1S/C18H18ClN5O5S/c19-10-2-1-8(3-9(10)18(27)28)4-30-5-11-13(25)14(26)17(29-11)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17,25-26H,4-5H2,(H,27,28)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.06	LWRXIEBTUHHZRW-LSCFUAHRSA-N

Related Resource References

Resource Name	Reference
PubChem	170459230

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