[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C27H26FN5O5S — CID 134501150

IUPAC[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(C)Sc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C27H26FN5O5S/c1-15(2)39-24-19-22(29)30-14-31-23(19)33(32-24)25-20(28)21(38-27(35)17-11-7-4-8-12-17)18(37-25)13-36-26(34)16-9-5-3-6-10-16/h3-12,14-15,18,20-21,25H,13H2,1-2H3,(H2,29,30,31)/t18-,20-,21-,25-/m0/s1
InChIKeyUYAARPHSRZRKCU-IBSUQTTCSA-N
MW551.60 g/mol
LogP4.23
Rot. Bonds8

About [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 134501150) has the molecular formula C27H26FN5O5S and a molecular weight of 551.60 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID134501150
Molecular FormulaC27H26FN5O5S
Molecular Weight551.60 g/mol
Exact Mass551.16
IUPAC Name[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(C)Sc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C27H26FN5O5S/c1-15(2)39-24-19-22(29)30-14-31-23(19)33(32-24)25-20(28)21(38-27(35)17-11-7-4-8-12-17)18(37-25)13-36-26(34)16-9-5-3-6-10-16/h3-12,14-15,18,20-21,25H,13H2,1-2H3,(H2,29,30,31)/t18-,20-,21-,25-/m0/s1
InChIKeyUYAARPHSRZRKCU-IBSUQTTCSA-N
XLogP4.23
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 151172736
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4R,5R)-5-[5-amino-4-(2-aminoacetyl)imidazol-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70192224
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
CID 57007658
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 166642238
[(2R,3R,4R,5R)-5-(6-chloropurin-9-yl)-4-fluoro-3-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl benzoate
CID 88525117
[(2R,4S,5R)-3-benzoyloxy-5-(2,6-dichloropurin-9-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 58776118
[(2R,4S,5R)-3-benzoyloxy-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 171465951

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 134501150) is [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is CC(C)Sc1nn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12.
What is the InChIKey of [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is UYAARPHSRZRKCU-IBSUQTTCSA-N. The full InChI is InChI=1S/C27H26FN5O5S/c1-15(2)39-24-19-22(29)30-14-31-23(19)33(32-24)25-20(28)21(38-27(35)17-11-7-4-8-12-17)18(37-25)13-36-26(34)16-9-5-3-6-10-16/h3-12,14-15,18,20-21,25H,13H2,1-2H3,(H2,29,30,31)/t18-,20-,21-,25-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 551.60 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(4-amino-3-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134501150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).