2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide

C17H22N8O6S — CID 137470785

IUPAC2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide
SMILESCO[C@H](CNS(=O)(=O)NC(=O)c1ccccc1N)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21
InChIInChI=1S/C17H22N8O6S/c1-31-11(6-23-32(29,30)24-16(27)9-4-2-3-5-10(9)18)13(26)17(28)25-8-22-12-14(19)20-7-21-15(12)25/h2-5,7-8,11,13,17,23,26,28H,6,18H2,1H3,(H,24,27)(H2,19,20,21)/t11-,13-,17-/m1/s1
InChIKeyHDSFKDVJUQSBOL-CJBNDPTMSA-N
MW466.48 g/mol
LogP-1.88
Rot. Bonds9

About 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide

2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide (PubChem CID 137470785) has the molecular formula C17H22N8O6S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide
PubChem CID137470785
Molecular FormulaC17H22N8O6S
Molecular Weight466.48 g/mol
Exact Mass466.14
IUPAC Name2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide
SMILESCO[C@H](CNS(=O)(=O)NC(=O)c1ccccc1N)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21
InChIInChI=1S/C17H22N8O6S/c1-31-11(6-23-32(29,30)24-16(27)9-4-2-3-5-10(9)18)13(26)17(28)25-8-22-12-14(19)20-7-21-15(12)25/h2-5,7-8,11,13,17,23,26,28H,6,18H2,1H3,(H,24,27)(H2,19,20,21)/t11-,13-,17-/m1/s1
InChIKeyHDSFKDVJUQSBOL-CJBNDPTMSA-N
XLogP-1.88
TPSA220.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.48
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide with MolForge

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Related Compounds

[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
CID 134379109
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
1-[(6-aminopurin-9-yl)methoxy]ethyl N-(2-phenylmethoxybenzoyl)sulfamate
CID 87366317
[(1R,2R,4R,5R)-4-(6-aminopurin-9-yl)-1,5-dihydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]methyl N-(2-aminobenzoyl)sulfamate;N,N-diethylethanamine
CID 87366979
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
3-(6-aminopurin-9-yl)-6-methylhept-5-en-2-one
CID 10491516
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 91095094
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide?
The IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide (CID 137470785) is 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide?
The canonical SMILES for 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide is CO[C@H](CNS(=O)(=O)NC(=O)c1ccccc1N)[C@@H](O)[C@@H](O)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide?
The InChIKey is HDSFKDVJUQSBOL-CJBNDPTMSA-N. The full InChI is InChI=1S/C17H22N8O6S/c1-31-11(6-23-32(29,30)24-16(27)9-4-2-3-5-10(9)18)13(26)17(28)25-8-22-12-14(19)20-7-21-15(12)25/h2-5,7-8,11,13,17,23,26,28H,6,18H2,1H3,(H,24,27)(H2,19,20,21)/t11-,13-,17-/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide?
2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide has a molecular weight of 466.48 g/mol, XLogP of -1.88, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide is sourced from PubChem (CID 137470785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).