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

C26H29FN5O6PS — CID 136953739

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O6PS/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33)
InChIKeyKPYLZKNFNFRMAL-UHFFFAOYSA-N
MW589.59 g/mol
LogP4.43
Rot. Bonds13

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 136953739) has the molecular formula C26H29FN5O6PS and a molecular weight of 589.59 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
PubChem CID136953739
Molecular FormulaC26H29FN5O6PS
Molecular Weight589.59 g/mol
Exact Mass589.16
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O6PS/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33)
InChIKeyKPYLZKNFNFRMAL-UHFFFAOYSA-N
XLogP4.43
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 54.43
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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 136953739) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The InChIKey is KPYLZKNFNFRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O6PS/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 589.59 g/mol, XLogP of 4.43, 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-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 136953739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).