[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

C25H23N5O5 — CID 159107501

IUPAC[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ncc3c(N)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O5/c1-2-18-19(34-24(31)15-9-5-3-6-10-15)20(35-25(32)16-11-7-4-8-12-16)23(33-18)30-22-17(13-29-30)21(26)27-14-28-22/h3-14,18-20,23H,2H2,1H3,(H2,26,27,28)/t18-,19?,20+,23-/m1/s1
InChIKeyWTWWNSCNNLOATE-KOLTXKIZSA-N
MW473.49 g/mol
LogP3.17
Rot. Bonds6

About [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (PubChem CID 159107501) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
PubChem CID159107501
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ncc3c(N)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C25H23N5O5/c1-2-18-19(34-24(31)15-9-5-3-6-10-15)20(35-25(32)16-11-7-4-8-12-16)23(33-18)30-22-17(13-29-30)21(26)27-14-28-22/h3-14,18-20,23H,2H2,1H3,(H2,26,27,28)/t18-,19?,20+,23-/m1/s1
InChIKeyWTWWNSCNNLOATE-KOLTXKIZSA-N
XLogP3.17
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 58049086
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(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
[(2R,5R)-3,4-dibenzoyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 126657768
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 157118140
[(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
[4-benzoyloxy-2-ethyl-5-(4-methylsulfanylimidazo[4,5-d]pyridazin-1-yl)oxolan-3-yl] benzoate
CID 90349221

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (CID 159107501) is [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2ncc3c(N)ncnc32)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The InChIKey is WTWWNSCNNLOATE-KOLTXKIZSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-2-18-19(34-24(31)15-9-5-3-6-10-15)20(35-25(32)16-11-7-4-8-12-16)23(33-18)30-22-17(13-29-30)21(26)27-14-28-22/h3-14,18-20,23H,2H2,1H3,(H2,26,27,28)/t18-,19?,20+,23-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate has a molecular weight of 473.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 159107501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).