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OS2 : Summary

Code

OS2

One-letter code

X

Molecule name

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol
OpenEye OEToolkits 2.0.6 (3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol

Formula

C15 H19 N5 O S

Formal charge

0

Molecular weight

317.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C
SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12
SMILES OpenEye OEToolkits 2.0.6 C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12
Canonical SMILES OpenEye OEToolkits 2.0.6 C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N

IUPAC InChI

InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1

IUPAC InChI key

MQJBNGGMAUMWEV-NEPJUHHUSA-N
OS2

wwPDB Information

Atom count

41 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-03

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned