O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate

C26H25FN6O4S — CID 155138972

IUPACO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C26H25FN6O4S/c1-32(11-16-3-2-4-17(27)9-16)24-23-25(29-13-28-24)33(14-30-23)22-8-6-19(37-22)12-34-26(38)31-18-5-7-20-21(10-18)36-15-35-20/h2-5,7,9-10,13-14,19,22H,6,8,11-12,15H2,1H3,(H,31,38)/t19-,22?/m0/s1
InChIKeyVWPQYCVXNBBPTK-YDNXMHBPSA-N
MW536.59 g/mol
LogP4.42
Rot. Bonds7

About O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate

O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate (PubChem CID 155138972) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 g/mol. Its IUPAC name is O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate.

Molecular Properties

Compound NameO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
PubChem CID155138972
Molecular FormulaC26H25FN6O4S
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC NameO-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate
SMILESCN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C26H25FN6O4S/c1-32(11-16-3-2-4-17(27)9-16)24-23-25(29-13-28-24)33(14-30-23)22-8-6-19(37-22)12-34-26(38)31-18-5-7-20-21(10-18)36-15-35-20/h2-5,7,9-10,13-14,19,22H,6,8,11-12,15H2,1H3,(H,31,38)/t19-,22?/m0/s1
InChIKeyVWPQYCVXNBBPTK-YDNXMHBPSA-N
XLogP4.42
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-(1,3-benzodioxol-5-yl)carbamothioate?
The IUPAC name of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate (CID 155138972) is O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate.
What is the SMILES notation for O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate?
The canonical SMILES for O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate is CN(Cc1cccc(F)c1)c1ncnc2c1ncn2C1CC[C@@H](COC(=S)Nc2ccc3c(c2)OCO3)O1.
What is the InChIKey of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate?
The InChIKey is VWPQYCVXNBBPTK-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c1-32(11-16-3-2-4-17(27)9-16)24-23-25(29-13-28-24)33(14-30-23)22-8-6-19(37-22)12-34-26(38)31-18-5-7-20-21(10-18)36-15-35-20/h2-5,7,9-10,13-14,19,22H,6,8,11-12,15H2,1H3,(H,31,38)/t19-,22?/m0/s1.
What are the key properties of O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate?
O-[[(2S)-5-[6-[(3-fluorophenyl)methyl-methylamino]purin-9-yl]oxolan-2-yl]methyl] N-(1,3-benzodioxol-5-yl)carbamothioate has a molecular weight of 536.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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-(1,3-benzodioxol-5-yl)carbamothioate is sourced from PubChem (CID 155138972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).