[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate

C19H16ClFN4O4S2 — CID 88525117

IUPAC[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
SMILESCSC(=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFN4O4S2/c1-31-19(30)29-14-11(7-27-18(26)10-5-3-2-4-6-10)28-17(12(14)21)25-9-24-13-15(20)22-8-23-16(13)25/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1
InChIKeyBQSQOHICHPHYMW-CTWCOEIASA-N
MW482.95 g/mol
LogP3.61
Rot. Bonds5

About [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate (PubChem CID 88525117) has the molecular formula C19H16ClFN4O4S2 and a molecular weight of 482.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
PubChem CID88525117
Molecular FormulaC19H16ClFN4O4S2
Molecular Weight482.95 g/mol
Exact Mass482.03
IUPAC Name[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
SMILESCSC(=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H16ClFN4O4S2/c1-31-19(30)29-14-11(7-27-18(26)10-5-3-2-4-6-10)28-17(12(14)21)25-9-24-13-15(20)22-8-23-16(13)25/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1
InChIKeyBQSQOHICHPHYMW-CTWCOEIASA-N
XLogP3.61
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,3R,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 118705322
[(2R,3R,4R)-3-benzoyloxy-5-(6-chloropurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59149389
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate (CID 88525117) is [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate is CSC(=S)O[C@H]1[C@@H](F)[C@H](n2cnc3c(Cl)ncnc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is BQSQOHICHPHYMW-CTWCOEIASA-N. The full InChI is InChI=1S/C19H16ClFN4O4S2/c1-31-19(30)29-14-11(7-27-18(26)10-5-3-2-4-6-10)28-17(12(14)21)25-9-24-13-15(20)22-8-23-16(13)25/h2-6,8-9,11-12,14,17H,7H2,1H3/t11-,12-,14-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 482.95 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 88525117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).