TAI

N-[3-(4-aminophenyl)propyl]adenosine

Created:	2022-07-20
Last modified:	2023-01-11

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1 entries where TAI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	16

2D diagram of TAI

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Chemical Component Summary
Name	N-[3-(4-aminophenyl)propyl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{R})-2-[6-[3-(4-aminophenyl)propylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula	C₁₉ H₂₄ N₆ O₄
Molecular Weight	400.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	Nc1ccc(CCCNc2ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ccc(CCCNc2ncnc3n(cnc23)[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
InChI	InChI	1.06	InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.06	ZGGQXDUSBXMHFX-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
PubChem	141311798

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