6K6

N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)

Created:	2013-06-10
Last modified:	2014-02-05

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1 entries where 6K6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	15

2D diagram of 6K6

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Chemical Component Summary
Name	N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[6-(furan-2-ylmethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₅ H₁₈ N₅ O₈ P
Molecular Weight	427.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc3)C(O)C4O
SMILES	CACTVS	3.370	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
SMILES	OpenEye OEToolkits	1.7.6	c1cc(oc1)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.370	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NCc4occc4)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(oc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	WDFCXEWULSQTFC-SDBHATRESA-N

Related Resource References

Resource Name	Reference
PubChem	10113308

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