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

C56H55N13O11S2 — CID 58989178

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

3-amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (PubChem CID 58989178) 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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
• PubChem CID: 58989178
• Molecular Formula: C56H55N13O11S2
• Molecular Weight: 1150.27 g/mol
• Exact Mass: 1149.36
• IUPAC Name: 3-amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate
• SMILES: CN(CCCC(=O)NCc1ccc(COc2nc(N)nc3c2ncn3CCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1)C(=O)c1ccccc1-c1c2ccc(=[NH2+])c(S(=O)(=O)O)c-2oc2c(S(=O)(=O)[O-])c(N)ccc12
• InChI: InChI=1S/C56H55N13O11S2/c1-67(2)38-21-19-37(20-22-38)66-65-36-17-15-35(16-18-36)53(71)60-27-7-29-69-32-62-47-52(69)63-56(59)64-54(47)79-31-34-13-11-33(12-14-34)30-61-45(70)10-6-28-68(3)55(72)40-9-5-4-8-39(40)46-41-23-25-43(57)50(81(73,74)75)48(41)80-49-42(46)24-26-44(58)51(49)82(76,77)78/h4-5,8-9,11-26,32,57H,6-7,10,27-31,58H2,1-3H3,(H,60,71)(H,61,70)(H2,59,63,64)(H,73,74,75)(H,76,77,78)/b57-43?,66-65+
• InChIKey: SGZUGVHEUIMMBZ-RKPBEMDVSA-N
• XLogP: 5.37
• TPSA: 361.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1150.27
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate (CID 58989178) is 3-amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is CN(CCCC(=O)NCc1ccc(COc2nc(N)nc3c2ncn3CCCNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)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-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate?

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

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

3-amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]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 5.37, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-9-[2-[[4-[[4-[[2-amino-9-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]purin-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-azaniumylidene-5-sulfoxanthene-4-sulfonate is sourced from PubChem (CID 58989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).