C8M

3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e

Created:	2008-07-31
Last modified:	2020-06-05

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1 entries where C8M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	10

2D diagram of C8M

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Chemical Component Summary
Name	3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e
Synonyms	5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
Systematic Name (OpenEye OEToolkits)	3-[[(2R,3S,4R,5R)-5-(6-amino-8-methyl-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-amino]propanamide
Formula	C₁₅ H₂₃ N₇ O₄
Molecular Weight	365.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12)N)C)C(O)C3O
SMILES	CACTVS	3.341	CN(CCC(N)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)O)O)N
Canonical SMILES	CACTVS	3.341	CN(CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O)O)N
InChI	InChI	1.03	InChI=1S/C15H23N7O4/c1-7-20-10-13(17)18-6-19-14(10)22(7)15-12(25)11(24)8(26-15)5-21(2)4-3-9(16)23/h6,8,11-12,15,24-25H,3-5H2,1-2H3,(H2,16,23)(H2,17,18,19)/t8-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	MAQWABZHWBDHHD-PMXXHBEXSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL462656
PubChem	25181313
ChEMBL	CHEMBL462656

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.