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

C24H19FIN5O5 — CID 134500429

IUPAC[(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c(I)nn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H19FIN5O5/c25-17-18(36-24(33)14-9-5-2-6-10-14)15(11-34-23(32)13-7-3-1-4-8-13)35-22(17)31-21-16(19(26)30-31)20(27)28-12-29-21/h1-10,12,15,17-18,22H,11H2,(H2,27,28,29)/t15-,17-,18-,22-/m0/s1
InChIKeySKCWWNDUMBRLNA-JVGYHMDPSA-N
MW603.35 g/mol
LogP3.33
Rot. Bonds6

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

[(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 134500429) has the molecular formula C24H19FIN5O5 and a molecular weight of 603.35 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[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-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID134500429
Molecular FormulaC24H19FIN5O5
Molecular Weight603.35 g/mol
Exact Mass603.04
IUPAC Name[(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c(I)nn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C24H19FIN5O5/c25-17-18(36-24(33)14-9-5-2-6-10-14)15(11-34-23(32)13-7-3-1-4-8-13)35-22(17)31-21-16(19(26)30-31)20(27)28-12-29-21/h1-10,12,15,17-18,22H,11H2,(H2,27,28,29)/t15-,17-,18-,22-/m0/s1
InChIKeySKCWWNDUMBRLNA-JVGYHMDPSA-N
XLogP3.33
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[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-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 134500429) is [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[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-iodopyrazolo[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-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is Nc1ncnc2c1c(I)nn2[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is SKCWWNDUMBRLNA-JVGYHMDPSA-N. The full InChI is InChI=1S/C24H19FIN5O5/c25-17-18(36-24(33)14-9-5-2-6-10-14)15(11-34-23(32)13-7-3-1-4-8-13)35-22(17)31-21-16(19(26)30-31)20(27)28-12-29-21/h1-10,12,15,17-18,22H,11H2,(H2,27,28,29)/t15-,17-,18-,22-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 603.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).