2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide

C24H28N10O6S — CID 145288554

IUPAC2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
SMILESNCc1cccc(Nc2nc(N)c3ncn([C@@]4(O)CO[C@H](CNS(=O)(=O)NC(=O)c5ccccc5N)[C@H]4O)c3n2)c1
InChIInChI=1S/C24H28N10O6S/c25-9-13-4-3-5-14(8-13)30-23-31-20(27)18-21(32-23)34(12-28-18)24(37)11-40-17(19(24)35)10-29-41(38,39)33-22(36)15-6-1-2-7-16(15)26/h1-8,12,17,19,29,35,37H,9-11,25-26H2,(H,33,36)(H3,27,30,31,32)/t17-,19-,24-/m1/s1
InChIKeyGGZYCQOQRQCXDE-ROMRWMGNSA-N
MW584.62 g/mol
LogP-1.14
Rot. Bonds9

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

2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide (PubChem CID 145288554) has the molecular formula C24H28N10O6S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
PubChem CID145288554
Molecular FormulaC24H28N10O6S
Molecular Weight584.62 g/mol
Exact Mass584.19
IUPAC Name2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
SMILESNCc1cccc(Nc2nc(N)c3ncn([C@@]4(O)CO[C@H](CNS(=O)(=O)NC(=O)c5ccccc5N)[C@H]4O)c3n2)c1
InChIInChI=1S/C24H28N10O6S/c25-9-13-4-3-5-14(8-13)30-23-31-20(27)18-21(32-23)34(12-28-18)24(37)11-40-17(19(24)35)10-29-41(38,39)33-22(36)15-6-1-2-7-16(15)26/h1-8,12,17,19,29,35,37H,9-11,25-26H2,(H,33,36)(H3,27,30,31,32)/t17-,19-,24-/m1/s1
InChIKeyGGZYCQOQRQCXDE-ROMRWMGNSA-N
XLogP-1.14
TPSA258.65 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 5-1.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide with MolForge

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Related Compounds

(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
2-amino-N-[[(2R,3S,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 137470708
4-(6-aminopurin-9-yl)-2-[(2-carbazol-9-ylethylamino)methyl]oxolane-3,4-diol
CID 139447927
2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
2-amino-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]methylsulfamoyl]benzamide
CID 145288540
[(2R)-4-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-benzylphosphonamidic acid
CID 129031381
4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol
CID 139448182
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
CID 119945428
[[(2R,3R,4R)-4-[6-(benzylamino)-2-propan-2-ylsulfonylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]phosphanylphosphonic acid
CID 139571729
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
2-amino-N-[[(2R,3R,4R)-4-(6-aminopurin-9-yl)-3,4-dihydroxy-2-methoxybutyl]sulfamoyl]benzamide
CID 137470785
4-(6-aminopurin-9-yl)-2-[[2-(2,5-dimethylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol
CID 139447935

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The IUPAC name of 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide (CID 145288554) is 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide.
What is the SMILES notation for 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The canonical SMILES for 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide is NCc1cccc(Nc2nc(N)c3ncn([C@@]4(O)CO[C@H](CNS(=O)(=O)NC(=O)c5ccccc5N)[C@H]4O)c3n2)c1.
What is the InChIKey of 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
The InChIKey is GGZYCQOQRQCXDE-ROMRWMGNSA-N. The full InChI is InChI=1S/C24H28N10O6S/c25-9-13-4-3-5-14(8-13)30-23-31-20(27)18-21(32-23)34(12-28-18)24(37)11-40-17(19(24)35)10-29-41(38,39)33-22(36)15-6-1-2-7-16(15)26/h1-8,12,17,19,29,35,37H,9-11,25-26H2,(H,33,36)(H3,27,30,31,32)/t17-,19-,24-/m1/s1.
What are the key properties of 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide?
2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide has a molecular weight of 584.62 g/mol, XLogP of -1.14, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide is sourced from PubChem (CID 145288554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).