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

C25H22FN5O6 — CID 151172736

IUPAC[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCOc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C25H22FN5O6/c1-34-22-17-20(27)28-13-29-21(17)31(30-22)23-18(26)19(37-25(33)15-10-6-3-7-11-15)16(36-23)12-35-24(32)14-8-4-2-5-9-14/h2-11,13,16,18-19,23H,12H2,1H3,(H2,27,28,29)/t16-,18+,19-,23-/m1/s1
InChIKeyNCPVHEVPZWOWHY-YCMMZOLNSA-N
MW507.48 g/mol
LogP2.74
Rot. Bonds7

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

[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 151172736) has the molecular formula C25H22FN5O6 and a molecular weight of 507.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID151172736
Molecular FormulaC25H22FN5O6
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESCOc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12
InChIInChI=1S/C25H22FN5O6/c1-34-22-17-20(27)28-13-29-21(17)31(30-22)23-18(26)19(37-25(33)15-10-6-3-7-11-15)16(36-23)12-35-24(32)14-8-4-2-5-9-14/h2-11,13,16,18-19,23H,12H2,1H3,(H2,27,28,29)/t16-,18+,19-,23-/m1/s1
InChIKeyNCPVHEVPZWOWHY-YCMMZOLNSA-N
XLogP2.74
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

[(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
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(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
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(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
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
CID 57007658
[(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 [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(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) is [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is COc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c2ncnc(N)c12.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is NCPVHEVPZWOWHY-YCMMZOLNSA-N. The full InChI is InChI=1S/C25H22FN5O6/c1-34-22-17-20(27)28-13-29-21(17)31(30-22)23-18(26)19(37-25(33)15-10-6-3-7-11-15)16(36-23)12-35-24(32)14-8-4-2-5-9-14/h2-11,13,16,18-19,23H,12H2,1H3,(H2,27,28,29)/t16-,18+,19-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 507.48 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 151172736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).