N6E

N6-Methyladenosine 5'-triphosphate

Created:	2019-11-14
Last modified:	2020-09-23

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1 entries where N6E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	52
Aromatic Bond Count	10

2D diagram of N6E

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Chemical Component Summary
Name	N6-Methyladenosine 5'-triphosphate
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₈ N₅ O₁₃ P₃
Molecular Weight	521.208
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey	InChI	1.03	LCQWKKZWHQFOAH-IOSLPCCCSA-N

Related Resource References

Resource Name	Reference
PubChem	23279502
ChEMBL	CHEMBL1199042

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