2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide

C22H24N10O4S — CID 134130143

IUPAC2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1
InChIKeyNZVSVIHQZMZCNV-HAXDFEGKSA-N
MW524.57 g/mol
LogP1.27
Rot. Bonds9

About 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 134130143) has the molecular formula C22H24N10O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID134130143
Molecular FormulaC22H24N10O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Name2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILES[N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1
InChIKeyNZVSVIHQZMZCNV-HAXDFEGKSA-N
XLogP1.27
TPSA212.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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-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
CoA-s-acetyl tryptamine
CID 444837
indol-3-ylacetyl-CoA
CID 24906307
5'-O-[(L-Tryptophylamino)sulfonyl]adenosine
CID 24771756
2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-bromophenyl)ethyl]acetamide
CID 134129945
CID 9828453
CID 9828453
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 10052420
(2S,3S,4R,5R)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 10347628

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 134130143) is 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide is [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is NZVSVIHQZMZCNV-HAXDFEGKSA-N. The full InChI is InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1.
What are the key properties of 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 524.57 g/mol, XLogP of 1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 134130143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).