2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide

C17H19FN8O6S — CID 145288613

IUPAC2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NS(=O)(=O)NC[C@H]1OC[C@](O)(n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C17H19FN8O6S/c18-8-1-2-9(10(19)3-8)16(28)25-33(30,31)24-4-11-13(27)17(29,5-32-11)26-7-23-12-14(20)21-6-22-15(12)26/h1-3,6-7,11,13,24,27,29H,4-5,19H2,(H,25,28)(H2,20,21,22)/t11-,13-,17-/m1/s1
InChIKeyLSMONCVWMHLXES-CJBNDPTMSA-N
MW482.45 g/mol
LogP-2.20
Rot. Bonds6

About 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide

2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide (PubChem CID 145288613) has the molecular formula C17H19FN8O6S and a molecular weight of 482.45 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide
PubChem CID145288613
Molecular FormulaC17H19FN8O6S
Molecular Weight482.45 g/mol
Exact Mass482.11
IUPAC Name2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide
SMILESNc1cc(F)ccc1C(=O)NS(=O)(=O)NC[C@H]1OC[C@](O)(n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C17H19FN8O6S/c18-8-1-2-9(10(19)3-8)16(28)25-33(30,31)24-4-11-13(27)17(29,5-32-11)26-7-23-12-14(20)21-6-22-15(12)26/h1-3,6-7,11,13,24,27,29H,4-5,19H2,(H,25,28)(H2,20,21,22)/t11-,13-,17-/m1/s1
InChIKeyLSMONCVWMHLXES-CJBNDPTMSA-N
XLogP-2.20
TPSA220.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.45
LogP ≤ 5-2.20
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-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5'-O-(L-phenylalanylsulfamoyl)adenosine
CID 11225648
(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
CID 134159782
N-(2-Aminoethyl)-2-(4-(2-(4-((9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)amino)phenyl)acetamido)phenyl)acetamide
CID 126054
N6-Benzoyladenosine
CID 11728391
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
CID 16745880
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoyl]-2-hydroxy-benzamide
CID 16077275
4-[[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]methylcarbamoyl]benzenesulfonyl fluoride
CID 132991435
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]benzamide
CID 10575009
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 11583238
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 11628330
2-[(4-carboxamidophenyl)ethynyl]-N6-methoxyadenosine
CID 16115479
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(3-carbamoylphenyl)ethyl]amino]butanoic acid
CID 137660041

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide?
The IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide (CID 145288613) is 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide?
The canonical SMILES for 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide is Nc1cc(F)ccc1C(=O)NS(=O)(=O)NC[C@H]1OC[C@](O)(n2cnc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide?
The InChIKey is LSMONCVWMHLXES-CJBNDPTMSA-N. The full InChI is InChI=1S/C17H19FN8O6S/c18-8-1-2-9(10(19)3-8)16(28)25-33(30,31)24-4-11-13(27)17(29,5-32-11)26-7-23-12-14(20)21-6-22-15(12)26/h1-3,6-7,11,13,24,27,29H,4-5,19H2,(H,25,28)(H2,20,21,22)/t11-,13-,17-/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide?
2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide has a molecular weight of 482.45 g/mol, XLogP of -2.20, 6 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-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-fluorobenzamide is sourced from PubChem (CID 145288613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).