S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate

C25H27FN5O5PS — CID 145046095

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESCc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN5O5PS/c1-17-2-4-18(5-3-17)14-36-37(35-12-13-38-24(33)19-6-8-20(26)9-7-19)16-34-11-10-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-9,15H,10-14,16H2,1H3,(H3,27,29,30,32)
InChIKeyBQHRAPBUQQNOOT-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.24
Rot. Bonds13

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (PubChem CID 145046095) has the molecular formula C25H27FN5O5PS and a molecular weight of 559.56 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
PubChem CID145046095
Molecular FormulaC25H27FN5O5PS
Molecular Weight559.56 g/mol
Exact Mass559.15
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESCc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN5O5PS/c1-17-2-4-18(5-3-17)14-36-37(35-12-13-38-24(33)19-6-8-20(26)9-7-19)16-34-11-10-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-9,15H,10-14,16H2,1H3,(H3,27,29,30,32)
InChIKeyBQHRAPBUQQNOOT-UHFFFAOYSA-N
XLogP4.24
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (CID 145046095) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate is Cc1ccc(COP(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The InChIKey is BQHRAPBUQQNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O5PS/c1-17-2-4-18(5-3-17)14-36-37(35-12-13-38-24(33)19-6-8-20(26)9-7-19)16-34-11-10-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-9,15H,10-14,16H2,1H3,(H3,27,29,30,32).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate has a molecular weight of 559.56 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 145046095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).