[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate

C24H24FN7O3 — CID 155138678

IUPAC[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=O)Nc2cccnc2)O1
InChIInChI=1S/C24H24FN7O3/c1-31(12-16-4-2-5-17(25)10-16)22-21-23(28-14-27-22)32(15-29-21)20-8-7-19(35-20)13-34-24(33)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,33)/t19-,20?/m0/s1
InChIKeyDNXOINLSIGLSPF-XJDOXCRVSA-N
MW477.50 g/mol
LogP3.92
Rot. Bonds7

About [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate

[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate (PubChem CID 155138678) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Name[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
PubChem CID155138678
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=O)Nc2cccnc2)O1
InChIInChI=1S/C24H24FN7O3/c1-31(12-16-4-2-5-17(25)10-16)22-21-23(28-14-27-22)32(15-29-21)20-8-7-19(35-20)13-34-24(33)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,33)/t19-,20?/m0/s1
InChIKeyDNXOINLSIGLSPF-XJDOXCRVSA-N
XLogP3.92
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate?
The IUPAC name of [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate (CID 155138678) is [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate.
What is the SMILES notation for [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate?
The canonical SMILES for [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=O)Nc2cccnc2)O1.
What is the InChIKey of [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate?
The InChIKey is DNXOINLSIGLSPF-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-31(12-16-4-2-5-17(25)10-16)22-21-23(28-14-27-22)32(15-29-21)20-8-7-19(35-20)13-34-24(33)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,33)/t19-,20?/m0/s1.
What are the key properties of [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate?
[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate has a molecular weight of 477.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate is sourced from PubChem (CID 155138678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).