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

C26H29ClN5O7PS — CID 136953728

IUPACS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate
SMILESCOc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O7PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33)
InChIKeyJDEYRRCLLQIWBH-UHFFFAOYSA-N
MW622.04 g/mol
LogP4.65
Rot. Bonds14

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

S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate (PubChem CID 136953728) has the molecular formula C26H29ClN5O7PS and a molecular weight of 622.04 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate
PubChem CID136953728
Molecular FormulaC26H29ClN5O7PS
Molecular Weight622.04 g/mol
Exact Mass621.12
IUPAC NameS-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate
SMILESCOc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C
InChIInChI=1S/C26H29ClN5O7PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33)
InChIKeyJDEYRRCLLQIWBH-UHFFFAOYSA-N
XLogP4.65
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate?
The IUPAC name of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate (CID 136953728) is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate?
The canonical SMILES for S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate is COc1cc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.
What is the InChIKey of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate?
The InChIKey is JDEYRRCLLQIWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN5O7PS/c1-17-6-7-19(13-21(17)36-2)25(34)41-11-10-38-40(35,39-14-18-4-3-5-20(27)12-18)16-37-9-8-32-15-29-22-23(32)30-26(28)31-24(22)33/h3-7,12-13,15H,8-11,14,16H2,1-2H3,(H3,28,30,31,33).
What are the key properties of S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate?
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate has a molecular weight of 622.04 g/mol, XLogP of 4.65, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-chlorophenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate is sourced from PubChem (CID 136953728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).