(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide

C18H20ClN7O5S — CID 137470702

IUPAC(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
SMILESNc1c(Cl)cccc1/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClN7O5S/c19-10-3-1-2-9(12(10)20)4-5-32(29,30)25-6-11-14(27)15(28)18(31-11)26-8-24-13-16(21)22-7-23-17(13)26/h1-5,7-8,11,14-15,18,25,27-28H,6,20H2,(H2,21,22,23)/b5-4+/t11-,14-,15-,18-/m1/s1
InChIKeyFNADDUBAQQIDMX-SCXBOCMKSA-N
MW481.92 g/mol
LogP-0.15
Rot. Bonds6

About (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide

(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide (PubChem CID 137470702) has the molecular formula C18H20ClN7O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
PubChem CID137470702
Molecular FormulaC18H20ClN7O5S
Molecular Weight481.92 g/mol
Exact Mass481.09
IUPAC Name(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
SMILESNc1c(Cl)cccc1/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H20ClN7O5S/c19-10-3-1-2-9(12(10)20)4-5-32(29,30)25-6-11-14(27)15(28)18(31-11)26-8-24-13-16(21)22-7-23-17(13)26/h1-5,7-8,11,14-15,18,25,27-28H,6,20H2,(H2,21,22,23)/b5-4+/t11-,14-,15-,18-/m1/s1
InChIKeyFNADDUBAQQIDMX-SCXBOCMKSA-N
XLogP-0.15
TPSA191.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide 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

N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide
CID 137470754
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
CID 140915659
(E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 162214974
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide (CID 137470702) is (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide is Nc1c(Cl)cccc1/C=C/S(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide?
The InChIKey is FNADDUBAQQIDMX-SCXBOCMKSA-N. The full InChI is InChI=1S/C18H20ClN7O5S/c19-10-3-1-2-9(12(10)20)4-5-32(29,30)25-6-11-14(27)15(28)18(31-11)26-8-24-13-16(21)22-7-23-17(13)26/h1-5,7-8,11,14-15,18,25,27-28H,6,20H2,(H2,21,22,23)/b5-4+/t11-,14-,15-,18-/m1/s1.
What are the key properties of (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide?
(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide has a molecular weight of 481.92 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 137470702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).