M7M Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API M7M

N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)

Created:	2010-04-05
Last modified:	2011-06-04

Find Related PDB Entry
4 entries where M7M is found as a standalone ligand1 entries where M7M is covalently linked to polymer or other heterogen groups 6 entries where M7M is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	4
Bond Count	56
Aromatic Bond Count	0

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-3,8-dihydropurin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula	C13 H23 N5 O11 P2
Molecular Weight	487.296
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C(=O)N=C(N(C)C)N2)C(O)C3O
SMILES	CACTVS	3.370	CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.7.0	CN1CN(C2=C1C(=O)N=C(N2)N(C)C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.370	CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.7.0	CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C13H23N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h6,8-9,12,19-20H,4-5H2,1-3H3,(H,25,26)(H,14,15,21)(H2,22,23,24)/t6-,8-,9-,12-/m1/s1
InChIKey	InChI	1.03	DHQQIEJARUGVNZ-WOUKDFQISA-N

Related Resource References

Resource Name	Reference
PubChem	137349735

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