[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate

C21H24N8O7S — CID 24771756

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1
InChIKeyRQAVKMXDGHWLGD-BFNSABJLSA-N
MW532.54 g/mol
LogP-1.54
Rot. Bonds8

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate (PubChem CID 24771756) has the molecular formula C21H24N8O7S and a molecular weight of 532.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate
PubChem CID24771756
Molecular FormulaC21H24N8O7S
Molecular Weight532.54 g/mol
Exact Mass532.15
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1
InChIKeyRQAVKMXDGHWLGD-BFNSABJLSA-N
XLogP-1.54
TPSA233.59 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate with MolForge

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Related Compounds

Tryptamine guanosine carbamate
CID 136042250
3-(5-O-{[3-(1h-Indol-3-Yl)propanoyl]sulfamoyl}-Beta-D-Ribofuranosyl)-3h-Imidazo[2,1-I]purine
CID 121225437
[(2R,3S,4R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
CID 145977051
5'-O-(L-phenylalanylsulfamoyl)adenosine
CID 11225648
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate (CID 24771756) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate?
The InChIKey is RQAVKMXDGHWLGD-BFNSABJLSA-N. The full InChI is InChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate has a molecular weight of 532.54 g/mol, XLogP of -1.54, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]sulfamate is sourced from PubChem (CID 24771756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).