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

C24H24BrFN5O5PS — CID 145045858

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESNc1nc2c(ncn2CCOCP(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C24H24BrFN5O5PS/c25-18-3-1-2-16(12-18)13-36-37(35-10-11-38-23(33)17-4-6-19(26)7-5-17)15-34-9-8-31-14-28-20-21(31)29-24(27)30-22(20)32/h1-7,12,14H,8-11,13,15H2,(H3,27,29,30,32)
InChIKeyOCBVZYBAIQRVFW-UHFFFAOYSA-N
MW624.43 g/mol
LogP4.70
Rot. Bonds13

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (PubChem CID 145045858) has the molecular formula C24H24BrFN5O5PS and a molecular weight of 624.43 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
PubChem CID145045858
Molecular FormulaC24H24BrFN5O5PS
Molecular Weight624.43 g/mol
Exact Mass623.04
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
SMILESNc1nc2c(ncn2CCOCP(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C24H24BrFN5O5PS/c25-18-3-1-2-16(12-18)13-36-37(35-10-11-38-23(33)17-4-6-19(26)7-5-17)15-34-9-8-31-14-28-20-21(31)29-24(27)30-22(20)32/h1-7,12,14H,8-11,13,15H2,(H3,27,29,30,32)
InChIKeyOCBVZYBAIQRVFW-UHFFFAOYSA-N
XLogP4.70
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.43
LogP ≤ 54.70
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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Related Compounds

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-(4-fluorobenzoyl)sulfanylethoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045913
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 145045857
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
CID 145045994
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046158
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate
CID 136953744
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate (CID 145045858) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate is Nc1nc2c(ncn2CCOCP(OCCSC(=O)c2ccc(F)cc2)OCc2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
The InChIKey is OCBVZYBAIQRVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN5O5PS/c25-18-3-1-2-16(12-18)13-36-37(35-10-11-38-23(33)17-4-6-19(26)7-5-17)15-34-9-8-31-14-28-20-21(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-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate has a molecular weight of 624.43 g/mol, XLogP of 4.70, 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-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate is sourced from PubChem (CID 145045858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).