OS2

(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

Created:	2018-07-03
Last modified:	2019-03-20

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2 entries where OS2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	10

2D diagram of OS2

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Chemical Component Summary
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 Name (OpenEye OEToolkits)	(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
Molecular Weight	317.409
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	MQJBNGGMAUMWEV-NEPJUHHUSA-N

Related Resource References

Resource Name	Reference
PubChem	138753333

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.