3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate

C56H55N13O11S2 — CID 58989146

About 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate

3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (PubChem CID 58989146) has the molecular formula C56H55N13O11S2 and a molecular weight of 1150.27 g/mol. Its IUPAC name is 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate.

Molecular Properties

• Compound Name: 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
• PubChem CID: 58989146
• Molecular Formula: C56H55N13O11S2
• Molecular Weight: 1150.27 g/mol
• Exact Mass: 1149.36
• IUPAC Name: 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
• SMILES: CN(CCCC(=O)NCc1ccc(COc2nc(N)nc3nc(CCCNC(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)[nH]c23)cc1)C(=O)c1ccccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)[O-])c(N)ccc12
• InChI: InChI=1S/C56H55N13O11S2/c1-68(2)37-22-20-36(21-23-37)67-66-35-18-16-34(17-19-35)53(71)60-28-6-10-44-62-47-52(63-44)64-56(59)65-54(47)79-31-33-14-12-32(13-15-33)30-61-45(70)11-7-29-69(3)55(72)39-9-5-4-8-38(39)46-40-24-26-42(57)50(81(73,74)75)48(40)80-49-41(46)25-27-43(58)51(49)82(76,77)78/h4-5,8-9,12-27,57H,6-7,10-11,28-31,58H2,1-3H3,(H,60,71)(H,61,70)(H,73,74,75)(H,76,77,78)(H3,59,62,63,64,65)/b57-42?,67-66+
• InChIKey: WSYAPUIWETYEOG-GQTWWBLHSA-N
• XLogP: 5.44
• TPSA: 372.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.27
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?

The IUPAC name of 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (CID 58989146) is 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate.

What is the SMILES notation for 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?

The canonical SMILES for 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is CN(CCCC(=O)NCc1ccc(COc2nc(N)nc3nc(CCCNC(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)[nH]c23)cc1)C(=O)c1ccccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)[O-])c(N)ccc12.

What is the InChIKey of 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?

The InChIKey is WSYAPUIWETYEOG-GQTWWBLHSA-N. The full InChI is InChI=1S/C56H55N13O11S2/c1-68(2)37-22-20-36(21-23-37)67-66-35-18-16-34(17-19-35)53(71)60-28-6-10-44-62-47-52(63-44)64-56(59)65-54(47)79-31-33-14-12-32(13-15-33)30-61-45(70)11-7-29-69(3)55(72)39-9-5-4-8-38(39)46-40-24-26-42(57)50(81(73,74)75)48(40)80-49-41(46)25-27-43(58)51(49)82(76,77)78/h4-5,8-9,12-27,57H,6-7,10-11,28-31,58H2,1-3H3,(H,60,71)(H,61,70)(H,73,74,75)(H,76,77,78)(H3,59,62,63,64,65)/b57-42?,67-66+.

What are the key properties of 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?

3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate has a molecular weight of 1150.27 g/mol, XLogP of 5.44, 21 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 58989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).