T9R

N-[(4-hydroxyphenyl)methyl]adenosine

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

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1 entries where T9R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	16

2D diagram of T9R

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Chemical Component Summary
Name	N-[(4-hydroxyphenyl)methyl]adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
Formula	C₁₇ H₁₉ N₅ O₅
Molecular Weight	373.363
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(O)cc4)ncnc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI	1.06	InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey	InChI	1.06	UGVIXKXYLBAZND-LSCFUAHRSA-N

Related Resource References

Resource Name	Reference
PubChem	10474479
ChEMBL	CHEMBL224024

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