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

C24H24FN7O2S — CID 155138941

IUPACO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2cccnc2)O1
InChIInChI=1S/C24H24FN7O2S/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(34-20)13-33-24(35)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,35)/t19-,20?/m0/s1
InChIKeyUZBSZLSTMLFKRH-XJDOXCRVSA-N
MW493.57 g/mol
LogP4.09
Rot. Bonds7

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

O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate (PubChem CID 155138941) has the molecular formula C24H24FN7O2S and a molecular weight of 493.57 g/mol. Its IUPAC name is O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate.

Molecular Properties

Compound NameO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate
PubChem CID155138941
Molecular FormulaC24H24FN7O2S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC NameO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2cccnc2)O1
InChIInChI=1S/C24H24FN7O2S/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(34-20)13-33-24(35)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,35)/t19-,20?/m0/s1
InChIKeyUZBSZLSTMLFKRH-XJDOXCRVSA-N
XLogP4.09
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl N-pyridin-3-ylcarbamate
CID 155138678
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
CID 155138972
(2R,3S,5R)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methoxymethyl]oxolan-3-ol
CID 167077803
1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
(2R,3S,4R,5R)-2-(2,2-diphenyl-2-pyridin-4-ylethyl)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolane-3,4-diol
CID 155128321
(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]-5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethoxymethyl)oxolane-3,4-diol
CID 155138470
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
[5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methanol
CID 71339758
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(4-phenylphenyl)methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 155138688
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
tert-butyl N-[9-[5-(aminomethyl)oxolan-2-yl]purin-6-yl]-N-benzylcarbamate;ethane;propane-2,2-diol
CID 142470444
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315

Frequently Asked Questions

What is the IUPAC name of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate?
The IUPAC name of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate (CID 155138941) is O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate.
What is the SMILES notation for O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate?
The canonical SMILES for O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2cccnc2)O1.
What is the InChIKey of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate?
The InChIKey is UZBSZLSTMLFKRH-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H24FN7O2S/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(34-20)13-33-24(35)30-18-6-3-9-26-11-18/h2-6,9-11,14-15,19-20H,7-8,12-13H2,1H3,(H,30,35)/t19-,20?/m0/s1.
What are the key properties of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate?
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate has a molecular weight of 493.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-pyridin-3-ylcarbamothioate is sourced from PubChem (CID 155138941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).