ISDA: 10RC

A1C9I
GOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9I

IUPAC Name: 1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(6P)-7-{[2-(dimethylamino)ethyl]amino}-6-[6-fluoro-4-(pyrimidin-2-yl)-1H-indol-2-yl]-1-methyl-1H-imidazo[4,5-c]pyridin-2-yl}pyridin-1-ium (non-preferred name)

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[PH](OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1)O[PH](=O)OC[C@@H]1CC[C@H]([n+]2ccc(-c3nc4cnc(-c5cc6c(-c7ncccn7)cccc6[nH]5)cc4[nH]3)cc2)O1

InChI: InChI=1S/C38H35N11O7P2/c50-57(56-58(51)53-20-25-6-8-35(55-25)49-22-44-33-17-39-21-43-38(33)49)52-19-24-5-7-34(54-24)48-13-9-23(10-14-48)36-46-31-16-29(42-18-32(31)47-36)30-15-27-26(3-1-4-28(27)45-30)37-40-11-2-12-41-37/h1-4,9-18,21-22,24-25,34-35,57-58H,5-8,19-20H2,(H,40,41,45,46)/p+1/t24-,25-,34+,35+/m0/s1

InChI Key: IDAOIBUGQSLSNN-VHKUGDFESA-O

Physiochemical Descriptor:

Formula: C43 H48 F N14 O13 P2

Molecular weight: 1049.873

Hydrogen Bond Acceptor: 25

Hydrogen Bond Donor: 9

Rotatable Bonds: 27

Heavy Atoms: 73

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-4-{(6P)-7-{[2-(dimethylamino)ethyl]amino}-6-[6-fluoro-4-(pyrimidin-2-yl)-1H-indol-2-yl]-1-methyl-1H-imidazo[4,5-c]pyridin-2-yl}pyridin-1-ium (non-preferred name)
OpenEye OEToolkits	3.1.0.0	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[7-[2-(dimethylamino)ethylamino]-6-(6-fluoranyl-4-pyrimidin-2-yl-1~{H}-indol-2-yl)-1-methyl-imidazo[4,5-c]pyridin-2-yl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(c2ncccn2)c2cc([NH]c2c1)c1ncc2nc(n(C)c2c1NCCN(C)C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O
InChI	InChI	1.06	InChI=1S/C43H47FN14O13P2/c1-55(2)12-9-46-31-30(26-15-23-24(39-47-7-4-8-48-39)13-22(44)14-25(23)53-26)49-16-27-33(31)56(3)40(54-27)21-5-10-57(11-6-21)42-36(61)34(59)28(69-42)17-67-72(63,64)71-73(65,66)68-18-29-35(60)37(62)43(70-29)58-20-52-32-38(45)50-19-51-41(32)58/h4-8,10-11,13-16,19-20,28-29,34-37,42-43,59-62H,9,12,17-18H2,1-3H3,(H5,45,46,50,51,54,63,64,65,66)/p+1/t28-,29-,34-,35-,36-,37-,42-,43-/m1/s1
InChIKey	InChI	1.06	NEHATZWNBNXBNA-XFGBJBEGSA-O
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H](O)[C@H]4O)c8[nH]c9cc(F)cc(c%10ncccn%10)c9c8
SMILES	CACTVS	3.385	CN(C)CCNc1c(ncc2nc(n(C)c12)c3cc[n+](cc3)[CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O)c8[nH]c9cc(F)cc(c%10ncccn%10)c9c8
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2c(cnc(c2NCCN(C)C)c3cc4c(cc(cc4[nH]3)F)c5ncccn5)nc1c6cc[n+](cc6)[C@H]7[C@@H]([C@@H]([C@H](O7)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)n9cnc1c9ncnc1N)O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2c(cnc(c2NCCN(C)C)c3cc4c(cc(cc4[nH]3)F)c5ncccn5)nc1c6cc[n+](cc6)C7C(C(C(O7)COP(=O)(O)OP(=O)(O)OCC8C(C(C(O8)n9cnc1c9ncnc1N)O)O)O)O

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