2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid

C60H56N12O20S2Si — CID 163670435

About 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid

2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid (PubChem CID 163670435) has the molecular formula C60H56N12O20S2Si and a molecular weight of 1357.39 g/mol. Its IUPAC name is 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid
• PubChem CID: 163670435
• Molecular Formula: C60H56N12O20S2Si
• Molecular Weight: 1357.39 g/mol
• Exact Mass: 1356.29
• IUPAC Name: 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid
• SMILES: CN(C(=O)OCc1cc(C(=O)NCCS(=O)(=O)O)ccc1[N+](=O)[O-])c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc21
• InChI: InChI=1S/C60H56N12O20S2Si/c1-69(58(77)90-30-38-23-35(10-17-46(38)71(79)80)52(73)62-19-21-93(83,84)85)40-12-15-43-48(26-40)95(3,4)49-27-41(70(2)59(78)91-31-39-24-36(11-18-47(39)72(81)82)53(74)63-20-22-94(86,87)88)13-16-44(49)60(43)45-25-37(9-14-42(45)56(76)92-60)54(75)64-28-33-5-7-34(8-6-33)29-89-55-50-51(66-32-65-50)67-57(61)68-55/h5-18,23-27,32H,19-22,28-31H2,1-4H3,(H,62,73)(H,63,74)(H,64,75)(H,83,84,85)(H,86,87,88)(H3,61,65,66,67,68)
• InChIKey: FIAYZJVFFGZWNW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 457.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.39
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid (CID 163670435) is 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid is CN(C(=O)OCc1cc(C(=O)NCCS(=O)(=O)O)ccc1[N+](=O)[O-])c1ccc2c(c1)[Si](C)(C)c1cc(N(C)C(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])ccc1C21OC(=O)c2ccc(C(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc21.

What is the InChIKey of 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

The InChIKey is FIAYZJVFFGZWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N12O20S2Si/c1-69(58(77)90-30-38-23-35(10-17-46(38)71(79)80)52(73)62-19-21-93(83,84)85)40-12-15-43-48(26-40)95(3,4)49-27-41(70(2)59(78)91-31-39-24-36(11-18-47(39)72(81)82)53(74)63-20-22-94(86,87)88)13-16-44(49)60(43)45-25-37(9-14-42(45)56(76)92-60)54(75)64-28-33-5-7-34(8-6-33)29-89-55-50-51(66-32-65-50)67-57(61)68-55/h5-18,23-27,32H,19-22,28-31H2,1-4H3,(H,62,73)(H,63,74)(H,64,75)(H,83,84,85)(H,86,87,88)(H3,61,65,66,67,68).

What are the key properties of 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid?

2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid has a molecular weight of 1357.39 g/mol, XLogP of 4.64, 22 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 163670435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).