3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid

C56H56N13O11S2+ — CID 123356092

About 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid

3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid (PubChem CID 123356092) has the molecular formula C56H56N13O11S2+ and a molecular weight of 1151.28 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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
• PubChem CID: 123356092
• Molecular Formula: C56H56N13O11S2+
• Molecular Weight: 1151.28 g/mol
• Exact Mass: 1150.37
• IUPAC Name: 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid
• SMILES: [H]/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCc3ccc(COc4[nH+]c(N)nc5nc(CCCNC(=O)c6ccc(/N=N/c7ccc(N(C)C)cc7)cc6)[nH]c45)cc3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• 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)/p+1/b57-42+,67-66+
• InChIKey: WSYAPUIWETYEOG-DMFBBCGKSA-O
• XLogP: 7.02
• TPSA: 369.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1151.28
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?

The IUPAC name of 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid (CID 123356092) is 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid.

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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?

The canonical SMILES for 3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCc3ccc(COc4[nH+]c(N)nc5nc(CCCNC(=O)c6ccc(/N=N/c7ccc(N(C)C)cc7)cc6)[nH]c45)cc3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?

The InChIKey is WSYAPUIWETYEOG-DMFBBCGKSA-O. 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)/p+1/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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid?

3-amino-9-[2-[[4-[[4-[[2-amino-8-[3-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]propyl]-7H-purin-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid has a molecular weight of 1151.28 g/mol, XLogP of 7.02, 21 rotatable bonds, 8 hydrogen bond donors, and 17 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-1-ium-6-yl]oxymethyl]phenyl]methylamino]-4-oxobutyl]-methylcarbamoyl]phenyl]-6-iminoxanthene-4,5-disulfonic acid is sourced from PubChem (CID 123356092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).