2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide

C36H36N10O6S2 — CID 46874851

IUPAC2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C36H36N10O6S2/c47-17-27-31(50)32(51)35(52-27)46-19-41-30-33(39-18-40-34(30)46)44-25-7-3-22(4-8-25)16-29(49)43-24-5-1-21(2-6-24)15-28(48)37-13-14-38-36(54)45-26-11-9-23(10-12-26)42-20-53/h1-12,18-19,27,31-32,35,47,50-51H,13-17H2,(H,37,48)(H,43,49)(H2,38,45,54)(H,39,40,44)/t27-,31-,32-,35?/m1/s1
InChIKeyHQKRDVRPTVEVOT-IFEJDVHESA-N
MW768.88 g/mol
LogP2.74
Rot. Bonds14

About 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide

2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 46874851) has the molecular formula C36H36N10O6S2 and a molecular weight of 768.88 g/mol. Its IUPAC name is 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
PubChem CID46874851
Molecular FormulaC36H36N10O6S2
Molecular Weight768.88 g/mol
Exact Mass768.23
IUPAC Name2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide
SMILESO=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(N=C=S)cc1
InChIInChI=1S/C36H36N10O6S2/c47-17-27-31(50)32(51)35(52-27)46-19-41-30-33(39-18-40-34(30)46)44-25-7-3-22(4-8-25)16-29(49)43-24-5-1-21(2-6-24)15-28(48)37-13-14-38-36(54)45-26-11-9-23(10-12-26)42-20-53/h1-12,18-19,27,31-32,35,47,50-51H,13-17H2,(H,37,48)(H,43,49)(H2,38,45,54)(H,39,40,44)/t27-,31-,32-,35?/m1/s1
InChIKeyHQKRDVRPTVEVOT-IFEJDVHESA-N
XLogP2.74
TPSA220.17 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 52.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide (CID 46874851) is 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide is O=C(Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1)NCCNC(=S)Nc1ccc(N=C=S)cc1.
What is the InChIKey of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is HQKRDVRPTVEVOT-IFEJDVHESA-N. The full InChI is InChI=1S/C36H36N10O6S2/c47-17-27-31(50)32(51)35(52-27)46-19-41-30-33(39-18-40-34(30)46)44-25-7-3-22(4-8-25)16-29(49)43-24-5-1-21(2-6-24)15-28(48)37-13-14-38-36(54)45-26-11-9-23(10-12-26)42-20-53/h1-12,18-19,27,31-32,35,47,50-51H,13-17H2,(H,37,48)(H,43,49)(H2,38,45,54)(H,39,40,44)/t27-,31-,32-,35?/m1/s1.
What are the key properties of 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide?
2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 768.88 g/mol, XLogP of 2.74, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]-N-[2-[(4-isothiocyanatophenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 46874851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).