4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid

C26H32N6O7S2 — CID 135030391

IUPAC4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(C(=O)O)C(SCC(O)C(O)CS)c2c[nH]c3ccccc23)C(O)C1O
InChIInChI=1S/C26H32N6O7S2/c27-23-19-24(30-10-29-23)32(11-31-19)25-21(36)20(35)18(39-25)6-5-13(26(37)38)22(41-9-17(34)16(33)8-40)14-7-28-15-4-2-1-3-12(14)15/h1-4,7,10-11,13,16-18,20-22,25,28,33-36,40H,5-6,8-9H2,(H,37,38)(H2,27,29,30)/t13?,16?,17?,18-,20?,21?,22?,25-/m1/s1
InChIKeyFWADZKKQQXBQFW-LFABZUKCSA-N
MW604.71 g/mol
LogP1.12
Rot. Bonds12

About 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid

4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid (PubChem CID 135030391) has the molecular formula C26H32N6O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid
PubChem CID135030391
Molecular FormulaC26H32N6O7S2
Molecular Weight604.71 g/mol
Exact Mass604.18
IUPAC Name4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(C(=O)O)C(SCC(O)C(O)CS)c2c[nH]c3ccccc23)C(O)C1O
InChIInChI=1S/C26H32N6O7S2/c27-23-19-24(30-10-29-23)32(11-31-19)25-21(36)20(35)18(39-25)6-5-13(26(37)38)22(41-9-17(34)16(33)8-40)14-7-28-15-4-2-1-3-12(14)15/h1-4,7,10-11,13,16-18,20-22,25,28,33-36,40H,5-6,8-9H2,(H,37,38)(H2,27,29,30)/t13?,16?,17?,18-,20?,21?,22?,25-/m1/s1
InChIKeyFWADZKKQQXBQFW-LFABZUKCSA-N
XLogP1.12
TPSA212.86 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 51.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid with MolForge

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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
(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
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-(1H-indol-3-yl)ethyl]acetamide
CID 134130143
2-{6-Amino-2-[2-(1H-indol-3-yl)-ethylamino]-purin-9-yl}-5-hydroxymethyl-tetrahydro-furan-3,4-diol
CID 15036665
indol-3-ylacetyl-CoA
CID 24906307
5'-{[(3s)-3-Amino-3-Carboxypropyl][2-(1h-Indol-3-Yl)ethyl]amino}-5'-Deoxyadenosine
CID 60150478
Tryptophanyl-5'amp
CID 446202
[[(2R,3S,4S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[6-(1H-indol-3-yl)-3-oxohexyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 57339983
2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine
CID 16203667

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid?
The IUPAC name of 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid (CID 135030391) is 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid?
The canonical SMILES for 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(C(=O)O)C(SCC(O)C(O)CS)c2c[nH]c3ccccc23)C(O)C1O.
What is the InChIKey of 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid?
The InChIKey is FWADZKKQQXBQFW-LFABZUKCSA-N. The full InChI is InChI=1S/C26H32N6O7S2/c27-23-19-24(30-10-29-23)32(11-31-19)25-21(36)20(35)18(39-25)6-5-13(26(37)38)22(41-9-17(34)16(33)8-40)14-7-28-15-4-2-1-3-12(14)15/h1-4,7,10-11,13,16-18,20-22,25,28,33-36,40H,5-6,8-9H2,(H,37,38)(H2,27,29,30)/t13?,16?,17?,18-,20?,21?,22?,25-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid?
4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid has a molecular weight of 604.71 g/mol, XLogP of 1.12, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(2,3-dihydroxy-4-sulfanylbutyl)sulfanyl-(1H-indol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 135030391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).