S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate

C28H31N6O7PS2 — CID 10211739

IUPACS-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
SMILESNc1ncnc2c1ncn2C1CC(NP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C(CO)O1
InChIInChI=1S/C28H31N6O7PS2/c29-25-24-26(31-17-30-25)34(18-32-24)23-15-21(22(16-35)41-23)33-42(38,39-11-13-43-27(36)19-7-3-1-4-8-19)40-12-14-44-28(37)20-9-5-2-6-10-20/h1-10,17-18,21-23,35H,11-16H2,(H,33,38)(H2,29,30,31)
InChIKeyYEVUXJLADCDTOH-UHFFFAOYSA-N
MW658.70 g/mol
LogP3.93
Rot. Bonds14

About S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate

S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate (PubChem CID 10211739) has the molecular formula C28H31N6O7PS2 and a molecular weight of 658.70 g/mol. Its IUPAC name is S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
PubChem CID10211739
Molecular FormulaC28H31N6O7PS2
Molecular Weight658.70 g/mol
Exact Mass658.14
IUPAC NameS-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
SMILESNc1ncnc2c1ncn2C1CC(NP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C(CO)O1
InChIInChI=1S/C28H31N6O7PS2/c29-25-24-26(31-17-30-25)34(18-32-24)23-15-21(22(16-35)41-23)33-42(38,39-11-13-43-27(36)19-7-3-1-4-8-19)40-12-14-44-28(37)20-9-5-2-6-10-20/h1-10,17-18,21-23,35H,11-16H2,(H,33,38)(H2,29,30,31)
InChIKeyYEVUXJLADCDTOH-UHFFFAOYSA-N
XLogP3.93
TPSA180.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
S-[2-[[3-(6-aminopurin-9-yl)cyclopentyl]oxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
CID 10168129
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
CID 3011908
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829

Frequently Asked Questions

What is the IUPAC name of S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The IUPAC name of S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate (CID 10211739) is S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate is Nc1ncnc2c1ncn2C1CC(NP(=O)(OCCSC(=O)c2ccccc2)OCCSC(=O)c2ccccc2)C(CO)O1.
What is the InChIKey of S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
The InChIKey is YEVUXJLADCDTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N6O7PS2/c29-25-24-26(31-17-30-25)34(18-32-24)23-15-21(22(16-35)41-23)33-42(38,39-11-13-43-27(36)19-7-3-1-4-8-19)40-12-14-44-28(37)20-9-5-2-6-10-20/h1-10,17-18,21-23,35H,11-16H2,(H,33,38)(H2,29,30,31).
What are the key properties of S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate?
S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate has a molecular weight of 658.70 g/mol, XLogP of 3.93, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]amino]-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate is sourced from PubChem (CID 10211739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).