5S7

(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

Created:	2015-11-19
Last modified:	2020-06-05

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1 entries where 5S7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	10

2D diagram of 5S7

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Chemical Component Summary
Name	(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Synonyms	2-amino-5'-deoxy-5'-(methylthio)adenosine
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Formula	C₁₁ H₁₆ N₆ O₃ S
Molecular Weight	312.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23
SMILES	OpenEye OEToolkits	2.0.4	CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O
Canonical SMILES	CACTVS	3.385	CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23
Canonical SMILES	OpenEye OEToolkits	2.0.4	CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O
InChI	InChI	1.03	InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	POSHIZZVLUQFIQ-KQYNXXCUSA-N

Related Resource References

Resource Name	Reference
PubChem	122707085

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