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

C24H24F2N5O6PS — CID 137014147

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C24H24F2N5O6PS/c25-18-6-4-17(5-7-18)23(33)39-11-10-36-38(34,37-13-16-2-1-3-19(26)12-16)15-35-9-8-31-14-28-20-21(31)29-24(27)30-22(20)32/h1-7,12,14H,8-11,13,15H2,(H3,27,29,30,32)
InChIKeyQGTACEITXRXDHF-UHFFFAOYSA-N
MW579.52 g/mol
LogP3.95
Rot. Bonds13

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate (PubChem CID 137014147) has the molecular formula C24H24F2N5O6PS and a molecular weight of 579.52 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
PubChem CID137014147
Molecular FormulaC24H24F2N5O6PS
Molecular Weight579.52 g/mol
Exact Mass579.12
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESNc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C24H24F2N5O6PS/c25-18-6-4-17(5-7-18)23(33)39-11-10-36-38(34,37-13-16-2-1-3-19(26)12-16)15-35-9-8-31-14-28-20-21(31)29-24(27)30-22(20)32/h1-7,12,14H,8-11,13,15H2,(H3,27,29,30,32)
InChIKeyQGTACEITXRXDHF-UHFFFAOYSA-N
XLogP3.95
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 53.95
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-fluorobenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate (CID 137014147) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate is Nc1nc2c(ncn2CCOCP(=O)(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate?
The InChIKey is QGTACEITXRXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N5O6PS/c25-18-6-4-17(5-7-18)23(33)39-11-10-36-38(34,37-13-16-2-1-3-19(26)12-16)15-35-9-8-31-14-28-20-21(31)29-24(27)30-22(20)32/h1-7,12,14H,8-11,13,15H2,(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-fluorobenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxyethyl] 4-fluorobenzenecarbothioate has a molecular weight of 579.52 g/mol, XLogP of 3.95, 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-fluorobenzenecarbothioate is sourced from PubChem (CID 137014147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).