9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione

C15H17FN4O4S — CID 163487574

IUPAC9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione
SMILESCc1nc(=S)c2ncn([C@@H]3O[C@H]([C@@H](C)O)[C@H](O)C3(O)C#CCF)c2[nH]1
InChIInChI=1S/C15H17FN4O4S/c1-7(21)10-11(22)15(23,4-3-5-16)14(24-10)20-6-17-9-12(20)18-8(2)19-13(9)25/h6-7,10-11,14,21-23H,5H2,1-2H3,(H,18,19,25)/t7-,10-,11+,14-,15?/m1/s1
InChIKeyUDLOLSXLRGACRB-USLNXXMDSA-N
MW368.39 g/mol
LogP0.14
Rot. Bonds2

About 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione

9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione (PubChem CID 163487574) has the molecular formula C15H17FN4O4S and a molecular weight of 368.39 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione.

Molecular Properties

Compound Name9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione
PubChem CID163487574
Molecular FormulaC15H17FN4O4S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione
SMILESCc1nc(=S)c2ncn([C@@H]3O[C@H]([C@@H](C)O)[C@H](O)C3(O)C#CCF)c2[nH]1
InChIInChI=1S/C15H17FN4O4S/c1-7(21)10-11(22)15(23,4-3-5-16)14(24-10)20-6-17-9-12(20)18-8(2)19-13(9)25/h6-7,10-11,14,21-23H,5H2,1-2H3,(H,18,19,25)/t7-,10-,11+,14-,15?/m1/s1
InChIKeyUDLOLSXLRGACRB-USLNXXMDSA-N
XLogP0.14
TPSA116.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione with MolForge

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Related Compounds

9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163585285
2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 162190727
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374926
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
2-amino-9-[(2R,5S)-3-ethynyl-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 148727205
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374815
[[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163620348
2-amino-N-[4-[[9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-3H-purin-2-yl]amino]but-2-ynyl]-3-hydroxybutanamide
CID 149494353

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione?
The IUPAC name of 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione (CID 163487574) is 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione.
What is the SMILES notation for 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione?
The canonical SMILES for 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione is Cc1nc(=S)c2ncn([C@@H]3O[C@H]([C@@H](C)O)[C@H](O)C3(O)C#CCF)c2[nH]1.
What is the InChIKey of 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione?
The InChIKey is UDLOLSXLRGACRB-USLNXXMDSA-N. The full InChI is InChI=1S/C15H17FN4O4S/c1-7(21)10-11(22)15(23,4-3-5-16)14(24-10)20-6-17-9-12(20)18-8(2)19-13(9)25/h6-7,10-11,14,21-23H,5H2,1-2H3,(H,18,19,25)/t7-,10-,11+,14-,15?/m1/s1.
What are the key properties of 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione?
9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione has a molecular weight of 368.39 g/mol, XLogP of 0.14, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-3-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-2-methyl-3H-purine-6-thione is sourced from PubChem (CID 163487574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).