Chemical Components in the PDB

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8AH : Summary

Code

8AH

One-letter code

A

Molecule name

5'-O-(dihydroxyphosphanyl)-2,8-dimethyladenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 2,8-dimethyladenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2,8-dimethyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H18 N5 O7 P

Formal charge

0

Molecular weight

375.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC1OC(n2c(C)nc3c(N)nc(C)nc32)C(O)C1O
SMILES CACTVS 3.385 Cc1nc(N)c2nc(C)n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c2c(n1)n(c(n2)C)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Canonical SMILES CACTVS 3.385 Cc1nc(N)c2nc(C)n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(c2c(n1)n(c(n2)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N

IUPAC InChI

InChI=1S/C12H18N5O7P/c1-4-14-10(13)7-11(15-4)17(5(2)16-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

IUPAC InChI key

YUHKBTJEYBIOJY-WOUKDFQISA-N
8AH

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA linking

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2021-02-26

Last modified at

2021-12-10

Status

Released

Obsoleted

Not Assigned