S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H33N6O5PS — CID 138613665

IUPACS-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(NCc1ccccc1)OCC1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C24H33N6O5PS/c1-24(2,14-31)23(32)37-11-10-33-36(29-12-17-6-4-3-5-7-17)34-13-18-8-9-19(35-18)30-16-28-20-21(25)26-15-27-22(20)30/h3-7,15-16,18-19,29,31H,8-14H2,1-2H3,(H2,25,26,27)
InChIKeyXWKCYDPLKNKNAV-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.41
Rot. Bonds13

About S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 138613665) has the molecular formula C24H33N6O5PS and a molecular weight of 548.61 g/mol. Its IUPAC name is S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
PubChem CID138613665
Molecular FormulaC24H33N6O5PS
Molecular Weight548.61 g/mol
Exact Mass548.20
IUPAC NameS-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
SMILESCC(C)(CO)C(=O)SCCOP(NCc1ccccc1)OCC1CCC(n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C24H33N6O5PS/c1-24(2,14-31)23(32)37-11-10-33-36(29-12-17-6-4-3-5-7-17)34-13-18-8-9-19(35-18)30-16-28-20-21(25)26-15-27-22(20)30/h3-7,15-16,18-19,29,31H,8-14H2,1-2H3,(H2,25,26,27)
InChIKeyXWKCYDPLKNKNAV-UHFFFAOYSA-N
XLogP3.41
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 138613665) is S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(NCc1ccccc1)OCC1CCC(n2cnc3c(N)ncnc32)O1.
What is the InChIKey of S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
The InChIKey is XWKCYDPLKNKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N6O5PS/c1-24(2,14-31)23(32)37-11-10-33-36(29-12-17-6-4-3-5-7-17)34-13-18-8-9-19(35-18)30-16-28-20-21(25)26-15-27-22(20)30/h3-7,15-16,18-19,29,31H,8-14H2,1-2H3,(H2,25,26,27).
What are the key properties of S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?
S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 548.61 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 138613665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).