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TDI : Summary

Code

TDI

One-letter code

X

Molecule name

(3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
OpenEye OEToolkits 1.5.0 (1S,3R,4S)-1-[(4-amino-5H-pyrrolo[4,5-d]pyrimidin-7-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

Formula

C13 H19 N5 O S

Formal charge

0

Molecular weight

293.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O
SMILES CACTVS 3.341 CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES CACTVS 3.341 CSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@H]1C[N@](C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

IUPAC InChI

InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1

IUPAC InChI key

NTHMDFGHOCNNOE-ZJUUUORDSA-N
TDI

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned