6C6

N-cyclopentyladenosine 5'-(dihydrogen phosphate)

Created:	2012-07-13
Last modified:	2012-12-28

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2 entries where 6C6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	53
Aromatic Bond Count	10

2D diagram of 6C6

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Chemical Component Summary
Name	N-cyclopentyladenosine 5'-(dihydrogen phosphate)
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₅ H₂₂ N₅ O₇ P
Molecular Weight	415.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC3CCCC3)C(O)C4O
SMILES	CACTVS	3.370	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC4CCCC4
Canonical SMILES	CACTVS	3.370	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC4CCCC4
InChI	InChI	1.03	InChI=1S/C15H22N5O7P/c21-11-9(5-26-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	ZLXWBMMFOMQXRH-SDBHATRESA-N

Related Resource References

Resource Name	Reference
PubChem	56666128
ChEMBL	CHEMBL1812058

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