OS3

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

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

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2 entries where OS3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	10

2D diagram of OS3

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Chemical Component Summary
Name	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(pent-4-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-(pent-4-ynylsulfanylmethyl)pyrrolidin-3-ol
Formula	C₁₇ H₂₃ N₅ O S
Molecular Weight	345.462
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1c2ncc(c2ncn1)CN3CC(O)C(C3)CSCCCC#C
SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCC#C)C3)c[nH]c12
SMILES	OpenEye OEToolkits	2.0.6	C#CCCCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCC#C)C3)c[nH]c12
Canonical SMILES	OpenEye OEToolkits	2.0.6	C#CCCCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
InChI	InChI	1.03	InChI=1S/C17H23N5OS/c1-2-3-4-5-24-10-13-8-22(9-14(13)23)7-12-6-19-16-15(12)20-11-21-17(16)18/h1,6,11,13-14,19,23H,3-5,7-10H2,(H2,18,20,21)/t13-,14+/m1/s1
InChIKey	InChI	1.03	QRFSYYUFBJRRLL-KGLIPLIRSA-N

Related Resource References

Resource Name	Reference
PubChem	138753334

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.