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A8M : Summary

Code

A8M

One-letter code

X

Molecule name

5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R)-2-(6-amino-8-methyl-purin-9-yl)-5-[(3-aminopropyl-methyl-amino)methyl]oxolane-3,4-diol

Formula

C15 H25 N7 O3

Formal charge

0

Molecular weight

351.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCCN)C)N
SMILES CACTVS 3.341 CN(CCCN)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)CCCN)O)O)N
Canonical SMILES CACTVS 3.341 CN(CCCN)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)CCCN)O)O)N

IUPAC InChI

InChI=1S/C15H25N7O3/c1-8-20-10-13(17)18-7-19-14(10)22(8)15-12(24)11(23)9(25-15)6-21(2)5-3-4-16/h7,9,11-12,15,23-24H,3-6,16H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

PCQBSZQRAFEGGW-SDBHATRESA-N
A8M

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned