[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate

C24H32N6O7S2 — CID 129011808

IUPAC[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[SH+]C(CCCCc1c[nH]c2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28N6O3S.CH4O4S/c1-33-16(9-5-2-6-13-10-25-15-8-4-3-7-14(13)15)20-18(30)19(31)23(32-20)29-12-28-17-21(24)26-11-27-22(17)29;1-5-6(2,3)4/h3-4,7-8,10-12,16,18-20,23,25,30-31H,2,5-6,9H2,1H3,(H2,24,26,27);1H3,(H,2,3,4)/t16?,18-,19+,20+,23+;/m0./s1
InChIKeyGTJXAVJAJXKNDY-NTIQLPHSSA-N
MW580.69 g/mol
LogP0.83
Rot. Bonds9

About [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate

[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate (PubChem CID 129011808) has the molecular formula C24H32N6O7S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate
PubChem CID129011808
Molecular FormulaC24H32N6O7S2
Molecular Weight580.69 g/mol
Exact Mass580.18
IUPAC Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[SH+]C(CCCCc1c[nH]c2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28N6O3S.CH4O4S/c1-33-16(9-5-2-6-13-10-25-15-8-4-3-7-14(13)15)20-18(30)19(31)23(32-20)29-12-28-17-21(24)26-11-27-22(17)29;1-5-6(2,3)4/h3-4,7-8,10-12,16,18-20,23,25,30-31H,2,5-6,9H2,1H3,(H2,24,26,27);1H3,(H,2,3,4)/t16?,18-,19+,20+,23+;/m0./s1
InChIKeyGTJXAVJAJXKNDY-NTIQLPHSSA-N
XLogP0.83
TPSA201.53 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate with MolForge

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Related Compounds

ImmA-Bn
CID 21044336
3-(5-O-{[3-(1h-Indol-3-Yl)propanoyl]sulfamoyl}-Beta-D-Ribofuranosyl)-3h-Imidazo[2,1-I]purine
CID 121225437
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-chloro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16202725
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-iodo-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16202726
(2R,3R,4S,5R)-2-(2-(2-(1H-indol-3-yl)ethoxy)-6-amino-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203429
2-(2'-Indolylethyloxy)Adenosine
CID 16203431
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-fluoro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203539
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-bromo-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203540
(2R,3R,4S,5R)-2-(6-amino-2-(2-(6-bromo-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203542
2-(3''''-(4''''-Bromo-indolyl)ethyloxy)adenosine
CID 16203543
CoA-s-acetyl tryptamine
CID 444837
(2R,3R,4S,5R)-2-(6-amino-2-(2-(6-chloro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16202727

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate?
The IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate (CID 129011808) is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate?
The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate is COS(=O)(=O)[O-].C[SH+]C(CCCCc1c[nH]c2ccccc12)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate?
The InChIKey is GTJXAVJAJXKNDY-NTIQLPHSSA-N. The full InChI is InChI=1S/C23H28N6O3S.CH4O4S/c1-33-16(9-5-2-6-13-10-25-15-8-4-3-7-14(13)15)20-18(30)19(31)23(32-20)29-12-28-17-21(24)26-11-27-22(17)29;1-5-6(2,3)4/h3-4,7-8,10-12,16,18-20,23,25,30-31H,2,5-6,9H2,1H3,(H2,24,26,27);1H3,(H,2,3,4)/t16?,18-,19+,20+,23+;/m0./s1.
What are the key properties of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate?
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate has a molecular weight of 580.69 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(1H-indol-3-yl)pentyl]-methylsulfanium;methyl sulfate is sourced from PubChem (CID 129011808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).