S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate

C28H30N5O6PS2 — CID 10168129

IUPACS-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
SMILESNc1ncnc2c1ncn2C1CCC(OP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C1
InChIInChI=1S/C28H30N5O6PS2/c29-25-24-26(31-18-30-25)33(19-32-24)22-11-12-23(17-22)39-40(36,37-13-15-41-27(34)20-7-3-1-4-8-20)38-14-16-42-28(35)21-9-5-2-6-10-21/h1-10,18-19,22-23H,11-17H2,(H2,29,30,31)
InChIKeyPERGTORWOSFHSR-UHFFFAOYSA-N
MW627.69 g/mol
LogP5.81
Rot. Bonds13

About S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate

S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate (PubChem CID 10168129) has the molecular formula C28H30N5O6PS2 and a molecular weight of 627.69 g/mol. Its IUPAC name is S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
PubChem CID10168129
Molecular FormulaC28H30N5O6PS2
Molecular Weight627.69 g/mol
Exact Mass627.14
IUPAC NameS-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
SMILESNc1ncnc2c1ncn2C1CCC(OP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C1
InChIInChI=1S/C28H30N5O6PS2/c29-25-24-26(31-18-30-25)33(19-32-24)22-11-12-23(17-22)39-40(36,37-13-15-41-27(34)20-7-3-1-4-8-20)38-14-16-42-28(35)21-9-5-2-6-10-21/h1-10,18-19,22-23H,11-17H2,(H2,29,30,31)
InChIKeyPERGTORWOSFHSR-UHFFFAOYSA-N
XLogP5.81
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
CID 10211739
2-[3-(6-aminopurin-9-yl)cyclopentyl]oxy-2-phosphonoacetic acid
CID 90178631
9-[3-[2-(dimethylamino)ethoxy]cyclopentyl]purin-6-amine
CID 22985712
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-(4-benzoylbenzoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90740738
[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 91095094
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 90339170
[3-(6-aminopurin-9-yl)cyclopentyl]-oxophosphanium
CID 173294631
2-[[(1R,3S)-3-(6-aminopurin-9-yl)cyclopentyl]methoxysulfonylcarbamoyl]phenolate
CID 59848401
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
CID 10509405

Frequently Asked Questions

What is the IUPAC name of S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The IUPAC name of S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate (CID 10168129) is S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate is Nc1ncnc2c1ncn2C1CCC(OP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C1.
What is the InChIKey of S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The InChIKey is PERGTORWOSFHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N5O6PS2/c29-25-24-26(31-18-30-25)33(19-32-24)22-11-12-23(17-22)39-40(36,37-13-15-41-27(34)20-7-3-1-4-8-20)38-14-16-42-28(35)21-9-5-2-6-10-21/h1-10,18-19,22-23H,11-17H2,(H2,29,30,31).
What are the key properties of S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate has a molecular weight of 627.69 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate is sourced from PubChem (CID 10168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).