0OJ

South-methanocarba-2'-deoxyadenosine triphosphate

Created:	2012-04-03
Last modified:	2012-04-03

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2 entries where 0OJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	52
Aromatic Bond Count	10

2D diagram of 0OJ

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Chemical Component Summary
Name	South-methanocarba-2'-deoxyadenosine triphosphate
Systematic Name (OpenEye OEToolkits)	[[(1S,2R,3S,5S)-5-(6-aminopurin-9-yl)-3-oxidanyl-2-bicyclo[3.1.0]hexanyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₂ H₁₈ N₅ O₁₁ P₃
Molecular Weight	501.22
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3C4
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C34CC3C(C(C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
Canonical SMILES	CACTVS	3.370	Nc1ncnc2n(cnc12)[C@@]34C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H]3C4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)[C@]34C[C@H]3[C@@H]([C@H](C4)O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
InChI	InChI	1.03	InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(8(18)2-12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8-,12-/m0/s1
InChIKey	InChI	1.03	DNBZILMJAUSGHT-QZOVBDONSA-N

Related Resource References

Resource Name	Reference
PubChem	3013624

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