Question 1

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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?

Accepted Answer

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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 163955247) 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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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.

Question 2

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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?

Accepted Answer

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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 CCCNC(=O)c1ccc([N+](=O)[O-])c(COC(=O)N(C)c2ccc3c(c2)[Si](C)(C)c2cc(N(C)C(=O)OCc4cc(C(=O)NCCS(=O)(=O)O)ccc4[N+](=O)[O-])ccc2C32OC(=O)c3ccc(C(=O)CCCC(=O)Cc4ccc(CN=[N+]=[N-])nc4)cc32)c1.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)CCCN3C(=O)C=CC3=O)cc21.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)CCCOCCOCCCCCCCl)cc21.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.C[Si]1(C)c2cc(NC(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])ccc2C2(OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)c2ccc(NC(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])cc21.

Question 3

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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?

Accepted Answer

The InChIKey is SCTZCJHFINHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56N12O20S2Si.C59H58N10O17SSi.C58H65ClN6O21S2Si.C56H61ClN6O21S2Si.C54H51N7O21S2Si/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;1-6-22-61-54(72)37-12-20-49(68(77)78)39(26-37)33-84-57(75)66(2)42-15-18-46-52(29-42)88(4,5)53-30-43(67(3)58(76)85-34-40-27-38(13-21-50(40)69(79)80)55(73)62-23-24-87(81,82)83)16-19-47(53)59(46)48-28-36(11-17-45(48)56(74)86-59)51(71)9-7-8-44(70)25-35-10-14-41(63-31-35)32-64-65-60;1-62(56(70)84-35-40-30-38(12-19-48(40)64(72)73)53(67)60-22-28-87(76,77)78)42-14-17-45-51(33-42)89(3,4)52-34-43(63(2)57(71)85-36-41-31-39(13-20-49(41)65(74)75)54(68)61-23-29-88(79,80)81)15-18-46(52)58(45)47-32-37(11-16-44(47)55(69)86-58)50(66)10-9-25-83-27-26-82-24-8-6-5-7-21-59;1-87(2)49-31-40(60-54(68)82-33-38-28-36(10-17-46(38)62(70)71)51(65)58-20-26-85(74,75)76)12-15-43(49)56(45-30-35(9-14-42(45)53(67)84-56)48(64)8-7-23-81-25-24-80-22-6-4-3-5-19-57)44-16-13-41(32-50(44)87)61-55(69)83-34-39-29-37(11-18-47(39)63(72)73)52(66)59-21-27-86(77,78)79;1-57(52(68)80-29-34-24-32(8-15-42(34)60(70)71)49(65)55-19-22-83(74,75)76)36-10-13-39-45(27-36)85(3,4)46-28-37(58(2)53(69)81-30-35-25-33(9-16-43(35)61(72)73)50(66)56-20-23-84(77,78)79)11-14-40(46)54(39)41-26-31(7-12-38(41)51(67)82-54)44(62)6-5-21-59-47(63)17-18-48(59)64/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);10-21,26-31H,6-9,22-25,32-34H2,1-5H3,(H,61,72)(H,62,73)(H,81,82,83);11-20,30-34H,5-10,21-29,35-36H2,1-4H3,(H,60,67)(H,61,68)(H,76,77,78)(H,79,80,81);9-18,28-32H,3-8,19-27,33-34H2,1-2H3,(H,58,65)(H,59,66)(H,60,68)(H,61,69)(H,74,75,76)(H,77,78,79);7-18,24-28H,5-6,19-23,29-30H2,1-4H3,(H,55,65)(H,56,66)(H,74,75,76)(H,77,78,79).

Question 4

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-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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?

Accepted Answer

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-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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 6414.61 g/mol, XLogP of 29.49, 127 rotatable bonds, 24 hydrogen bond donors, and 97 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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 163955247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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	163955247
Molecular Formula	C287H291Cl2N41O100S9Si5
Molecular Weight	6414.61 g/mol
Exact Mass	6408.47
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;2-[[3-[[[6-[6-[6-(azidomethyl)-3-pyridinyl]-5-oxohexanoyl]-5',5'-dimethyl-7'-[methyl-[[2-nitro-5-(propylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-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-(6-chlorohexoxy)ethoxy]butanoyl]-5',5'-dimethyl-3'-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonylamino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]carbamoyloxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid;2-[[3-[[[6-[4-(2,5-dioxopyrrol-1-yl)butanoyl]-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	CCCNC(=O)c1ccc([N+](=O)[O-])c(COC(=O)N(C)c2ccc3c(c2)[Si](C)(C)c2cc(N(C)C(=O)OCc4cc(C(=O)NCCS(=O)(=O)O)ccc4[N+](=O)[O-])ccc2C32OC(=O)c3ccc(C(=O)CCCC(=O)Cc4ccc(CN=[N+]=[N-])nc4)cc32)c1.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)CCCN3C(=O)C=CC3=O)cc21.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)CCCOCCOCCCCCCCl)cc21.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.C[Si]1(C)c2cc(NC(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])ccc2C2(OC(=O)c3ccc(C(=O)CCCOCCOCCCCCCCl)cc32)c2ccc(NC(=O)OCc3cc(C(=O)NCCS(=O)(=O)O)ccc3[N+](=O)[O-])cc21
InChI	InChI=1S/C60H56N12O20S2Si.C59H58N10O17SSi.C58H65ClN6O21S2Si.C56H61ClN6O21S2Si.C54H51N7O21S2Si/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;1-6-22-61-54(72)37-12-20-49(68(77)78)39(26-37)33-84-57(75)66(2)42-15-18-46-52(29-42)88(4,5)53-30-43(67(3)58(76)85-34-40-27-38(13-21-50(40)69(79)80)55(73)62-23-24-87(81,82)83)16-19-47(53)59(46)48-28-36(11-17-45(48)56(74)86-59)51(71)9-7-8-44(70)25-35-10-14-41(63-31-35)32-64-65-60;1-62(56(70)84-35-40-30-38(12-19-48(40)64(72)73)53(67)60-22-28-87(76,77)78)42-14-17-45-51(33-42)89(3,4)52-34-43(63(2)57(71)85-36-41-31-39(13-20-49(41)65(74)75)54(68)61-23-29-88(79,80)81)15-18-46(52)58(45)47-32-37(11-16-44(47)55(69)86-58)50(66)10-9-25-83-27-26-82-24-8-6-5-7-21-59;1-87(2)49-31-40(60-54(68)82-33-38-28-36(10-17-46(38)62(70)71)51(65)58-20-26-85(74,75)76)12-15-43(49)56(45-30-35(9-14-42(45)53(67)84-56)48(64)8-7-23-81-25-24-80-22-6-4-3-5-19-57)44-16-13-41(32-50(44)87)61-55(69)83-34-39-29-37(11-18-47(39)63(72)73)52(66)59-21-27-86(77,78)79;1-57(52(68)80-29-34-24-32(8-15-42(34)60(70)71)49(65)55-19-22-83(74,75)76)36-10-13-39-45(27-36)85(3,4)46-28-37(58(2)53(69)81-30-35-25-33(9-16-43(35)61(72)73)50(66)56-20-23-84(77,78)79)11-14-40(46)54(39)41-26-31(7-12-38(41)51(67)82-54)44(62)6-5-21-59-47(63)17-18-48(59)64/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);10-21,26-31H,6-9,22-25,32-34H2,1-5H3,(H,61,72)(H,62,73)(H,81,82,83);11-20,30-34H,5-10,21-29,35-36H2,1-4H3,(H,60,67)(H,61,68)(H,76,77,78)(H,79,80,81);9-18,28-32H,3-8,19-27,33-34H2,1-2H3,(H,58,65)(H,59,66)(H,60,68)(H,61,69)(H,74,75,76)(H,77,78,79);7-18,24-28H,5-6,19-23,29-30H2,1-4H3,(H,55,65)(H,56,66)(H,74,75,76)(H,77,78,79)
InChIKey	SCTZCJHFINHORN-UHFFFAOYSA-N
XLogP	29.49
TPSA	1996.32 Å²
H-Bond Donors	24
H-Bond Acceptors	97
Rotatable Bonds	127
Heavy Atoms	444
Complexity	—

Rule	Value
MW ≤ 500	6414.61
LogP ≤ 5	29.49
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	97

Molecular Properties

Lipinski Rule of Five

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