4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid

C35H37N9O9S2 — CID 46874862

IUPAC4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid
SMILESO=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H37N9O9S2/c45-17-26-30(48)31(49)34(53-26)44-19-40-29-32(38-18-39-33(29)44)42-23-7-3-21(4-8-23)16-28(47)41-22-5-1-20(2-6-22)15-27(46)36-13-14-37-35(54)43-24-9-11-25(12-10-24)55(50,51)52/h1-12,18-19,26,30-31,34,45,48-49H,13-17H2,(H,36,46)(H,41,47)(H2,37,43,54)(H,38,39,42)(H,50,51,52)/t26-,30-,31-,34?/m1/s1
InChIKeyRITDPUPNZCETTH-TWADQQKPSA-N
MW791.87 g/mol
LogP1.25
Rot. Bonds14

About 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid

4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid (PubChem CID 46874862) has the molecular formula C35H37N9O9S2 and a molecular weight of 791.87 g/mol. Its IUPAC name is 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid
PubChem CID46874862
Molecular FormulaC35H37N9O9S2
Molecular Weight791.87 g/mol
Exact Mass791.22
IUPAC Name4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid
SMILESO=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H37N9O9S2/c45-17-26-30(48)31(49)34(53-26)44-19-40-29-32(38-18-39-33(29)44)42-23-7-3-21(4-8-23)16-28(47)41-22-5-1-20(2-6-22)15-27(46)36-13-14-37-35(54)43-24-9-11-25(12-10-24)55(50,51)52/h1-12,18-19,26,30-31,34,45,48-49H,13-17H2,(H,36,46)(H,41,47)(H2,37,43,54)(H,38,39,42)(H,50,51,52)/t26-,30-,31-,34?/m1/s1
InChIKeyRITDPUPNZCETTH-TWADQQKPSA-N
XLogP1.25
TPSA262.18 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.87
LogP ≤ 51.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid 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

2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
CID 20703199
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]benzenesulfonate
CID 86310669
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
CID 22851632
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
3-[[9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]propanoate
CID 7896979
2-aminooxy-N-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]acetamide
CID 10835429
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid?
The IUPAC name of 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid (CID 46874862) is 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid?
The canonical SMILES for 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid is O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid?
The InChIKey is RITDPUPNZCETTH-TWADQQKPSA-N. The full InChI is InChI=1S/C35H37N9O9S2/c45-17-26-30(48)31(49)34(53-26)44-19-40-29-32(38-18-39-33(29)44)42-23-7-3-21(4-8-23)16-28(47)41-22-5-1-20(2-6-22)15-27(46)36-13-14-37-35(54)43-24-9-11-25(12-10-24)55(50,51)52/h1-12,18-19,26,30-31,34,45,48-49H,13-17H2,(H,36,46)(H,41,47)(H2,37,43,54)(H,38,39,42)(H,50,51,52)/t26-,30-,31-,34?/m1/s1.
What are the key properties of 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid?
4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid has a molecular weight of 791.87 g/mol, XLogP of 1.25, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid is sourced from PubChem (CID 46874862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).