S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

C25H27FN5O6PS — CID 136953720

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN5O6PS/c1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32)
InChIKeyXMYKVZAXKULDAM-UHFFFAOYSA-N
MW575.56 g/mol
LogP4.12
Rot. Bonds13

About S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 136953720) has the molecular formula C25H27FN5O6PS and a molecular weight of 575.56 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
PubChem CID136953720
Molecular FormulaC25H27FN5O6PS
Molecular Weight575.56 g/mol
Exact Mass575.14
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN5O6PS/c1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32)
InChIKeyXMYKVZAXKULDAM-UHFFFAOYSA-N
XLogP4.12
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 136953720) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The InChIKey is XMYKVZAXKULDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O6PS/c1-17-5-7-19(8-6-17)24(33)39-12-11-36-38(34,37-14-18-3-2-4-20(26)13-18)16-35-10-9-31-15-28-21-22(31)29-25(27)30-23(21)32/h2-8,13,15H,9-12,14,16H2,1H3,(H3,27,29,30,32).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 575.56 g/mol, XLogP of 4.12, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 136953720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).