A8P

8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol

Created:	2012-07-10
Last modified:	2014-09-05

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1 entries where A8P is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	86
Chiral Atom Count	7
Bond Count	89
Aromatic Bond Count	10

2D diagram of A8P

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Chemical Component Summary
Name	8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-[6-azanyl-8-(octylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]methyl hydrogen phosphate
Formula	C₂₃ H₄₂ N₇ O₁₂ P₂
Molecular Weight	670.567
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O
SMILES	CACTVS	3.385	CCCCCCCCNc1nc2c(N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCCCNc1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C[NH2+]4)O)O)O)O)N
Canonical SMILES	CACTVS	3.385	CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCCCNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C[NH2+]4)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1
InChIKey	InChI	1.03	HQJQCBXMIIQUTE-WBZRXDBSSA-O

Related Resource References

Resource Name	Reference
PubChem	137348908

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