91P

[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

Created:	2017-03-27
Last modified:	2021-03-01

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3 entries where 91P is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	79
Chiral Atom Count	8
Bond Count	83
Aromatic Bond Count	5

2D diagram of 91P

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Chemical Component Summary
Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Synonyms	dinucleotide triphosphate cap analog m7GpppC
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula	C₂₀ H₃₀ N₈ O₁₈ P₃
Molecular Weight	763.416
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(OP(OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(NC3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5C=CC(=NC5=O)N)O)O
SMILES	CACTVS	3.385	Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O)c5N=C(N)NC(=O)c15
SMILES	OpenEye OEToolkits	2.0.6	Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=NC5=O)N)O)O)O)O
Canonical SMILES	CACTVS	3.385	Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)O)O)O
InChI	InChI	1.03	InChI=1S/C20H29N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)18-14(32)12(30)8(44-18)5-42-48(37,38)46-49(39,40)45-47(35,36)41-4-7-11(29)13(31)17(43-7)27-3-2-9(21)23-20(27)34/h2-3,6-8,11-14,17-18,29-32H,4-5H2,1H3,(H7-,21,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey	InChI	1.03	MKNQXCMUSBQGFH-KPKSGTNCSA-O

Related Resource References

Resource Name	Reference
PubChem	135567325, 14991859

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