2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide

C20H24N8O6S — CID 137470708

IUPAC2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
SMILESNc1ccccc1C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N8O6S/c21-12-4-2-1-3-11(12)19(31)27-35(32,33)25-7-13-15(29)16(30)20(34-13)28-9-24-14-17(26-10-5-6-10)22-8-23-18(14)28/h1-4,8-10,13,15-16,20,25,29-30H,5-7,21H2,(H,27,31)(H,22,23,26)/t13-,15-,16-,20-/m1/s1
InChIKeyRFPNUBGSBQGHMJ-KHTYJDQRSA-N
MW504.53 g/mol
LogP-1.13
Rot. Bonds8

About 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide

2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 137470708) has the molecular formula C20H24N8O6S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID137470708
Molecular FormulaC20H24N8O6S
Molecular Weight504.53 g/mol
Exact Mass504.15
IUPAC Name2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
SMILESNc1ccccc1C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H24N8O6S/c21-12-4-2-1-3-11(12)19(31)27-35(32,33)25-7-13-15(29)16(30)20(34-13)28-9-24-14-17(26-10-5-6-10)22-8-23-18(14)28/h1-4,8-10,13,15-16,20,25,29-30H,5-7,21H2,(H,27,31)(H,22,23,26)/t13-,15-,16-,20-/m1/s1
InChIKeyRFPNUBGSBQGHMJ-KHTYJDQRSA-N
XLogP-1.13
TPSA206.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053279
(2S)-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]pyrrolidine-2-carboxamide
CID 145208096
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
[(2R,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-[2-(1,3-oxazol-5-yl)phenyl]-4-oxobutanamide
CID 140915607
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide (CID 137470708) is 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide is Nc1ccccc1C(=O)NS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is RFPNUBGSBQGHMJ-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H24N8O6S/c21-12-4-2-1-3-11(12)19(31)27-35(32,33)25-7-13-15(29)16(30)20(34-13)28-9-24-14-17(26-10-5-6-10)22-8-23-18(14)28/h1-4,8-10,13,15-16,20,25,29-30H,5-7,21H2,(H,27,31)(H,22,23,26)/t13-,15-,16-,20-/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 504.53 g/mol, XLogP of -1.13, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 137470708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).