12D

2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)

Created:	2007-11-01
Last modified:	2011-06-04

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2 entries where 12D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	7
Bond Count	62
Aromatic Bond Count	10

2D diagram of 12D

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Chemical Component Summary
Name	2',3'-O-[(1R,6R)-2,4,6-trinitrocyclohexa-2,4-diene-1,1-diyl]adenosine 5'-(trihydrogen diphosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3aR,4R,5'R,6R,6aR)-4-(6-aminopurin-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methyl phosphono hydrogen phosphate
Formula	C₁₆ H₁₆ N₈ O₁₆ P₂
Molecular Weight	638.29
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)C5=CC([N+]([O-])=O)=CC([N+]([O-])=O)C35OC4C(OC(n1c2ncnc(N)c2nc1)C4O3)COP(=O)(O)OP(=O)(O)O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)[CH](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OC5(O4)C(C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34)[C@@H](C=C(C=C5[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[C@@]5(O4)[C@@H](C=C(C=C5[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N
InChI	InChI	1.03	InChI=1S/C16H16N8O16P2/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(37-15)3-36-42(34,35)40-41(31,32)33)38-16(39-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7-8,11-12,15H,3H2,(H,34,35)(H2,17,18,19)(H2,31,32,33)/t7-,8-,11-,12-,15-,16-/m1/s1
InChIKey	InChI	1.03	WYOHYTDXVJMKHS-BENPRDFYSA-N

Related Resource References

Resource Name	Reference
PubChem	49866401

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