2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide

C173H214N43O45P7Si3 — CID 160793109

About 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide

2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide (PubChem CID 160793109) has the molecular formula C173H214N43O45P7Si3 and a molecular weight of 3916.95 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide
• PubChem CID: 160793109
• Molecular Formula: C173H214N43O45P7Si3
• Molecular Weight: 3916.95 g/mol
• Exact Mass: 3914.33
• IUPAC Name: 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide
• SMILES: CC[C@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(OCCC#N)OC[C@H]1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](C)C1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.C[C@@H]1[C@@H]2OP(=O)(O)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(=O)[nH]c(N)nc53)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4OP(=O)(O)OC[C@H]2C[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.Nc1nc2c(ncn2[C@H]2[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]4C[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)OC[C@@]34C[C@H]24)c(=O)[nH]1.[C-]#[N+]CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(=O)[nH]c(NC(=O)C(C)C)nc42)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OP(=O)(OCCC#N)OC[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](C)[C@@H]2O1
• InChI: InChI=1S/C66H78N11O11PSi.C47H60N12O12P2Si.C37H48N10O11P2Si.C23H28N10O11P2/c1-12-65-35-49(65)53(77-39-71-52-59(77)73-63(75-62(52)80)74-60(78)40(2)3)55(88-90(10,11)64(5,6)7)56(65)87-89(81,84-33-19-32-67)85-36-43-34-50(76-38-70-51-57(68-37-69-58(51)76)72-61(79)42-20-15-13-16-21-42)41(4)54(43)86-66(44-22-17-14-18-23-44,45-24-28-47(82-8)29-25-45)46-26-30-48(83-9)31-27-46;1-27(2)42(60)56-45-55-41-34(44(62)57-45)53-26-59(41)35-31-21-47(31)23-68-73(64,66-19-17-49-7)69-36-28(3)32(58-25-52-33-39(50-24-51-40(33)58)54-43(61)29-14-11-10-12-15-29)20-30(36)22-67-72(63,65-18-13-16-48)70-38(47)37(35)71-74(8,9)46(4,5)6;1-19-23(46-17-41-24-30(39-16-40-31(24)46)43-33(48)20-10-8-7-9-11-20)12-21-14-54-59(50,51)57-29-28(58-61(5,6)36(2,3)4)26(47-18-42-25-32(47)44-35(38)45-34(25)49)22-13-37(22,29)15-55-60(52,53)56-27(19)21;24-18-11-19(27-5-26-18)32(6-28-11)10-1-8-3-41-45(37,38)44-17-15(35)13(33-7-29-12-20(33)30-22(25)31-21(12)36)9-2-23(9,17)4-42-46(39,40)43-16(8)14(10)34/h13-18,20-31,37-41,43,49-50,53-56H,12,19,33-36H2,1-11H3,(H,68,69,72,79)(H2,73,74,75,78,80);10-12,14-15,24-28,30-32,35-38H,13,17-23H2,1-6,8-9H3,(H,50,51,54,61)(H2,55,56,57,60,62);7-11,16-19,21-23,26-29H,12-15H2,1-6H3,(H,50,51)(H,52,53)(H3,38,44,45,49)(H,39,40,43,48);5-10,13-17,34-35H,1-4H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t41-,43+,49+,50+,53+,54?,55-,56-,65-,89?;28-,30+,31+,32+,35+,36-,37-,38-,47+,72?,73?;19-,21+,22+,23+,26+,27-,28-,29-,37+;8-,9-,10-,13-,14+,15+,16-,17+,23-/m0001/s1
• InChIKey: SCBVYELTFGNHHP-ATHDGZOFSA-N
• XLogP: 24.00
• TPSA: 1157.34 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 74
• Rotatable Bonds: 46
• Heavy Atoms: 271
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3916.95
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	74

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide?

The IUPAC name of 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide (CID 160793109) is 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide.

What is the SMILES notation for 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide?

The canonical SMILES for 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide is CC[C@]12C[C@@H]1[C@@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OP(=O)(OCCC#N)OC[C@H]1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](C)C1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.C[C@@H]1[C@@H]2OP(=O)(O)OC[C@]34C[C@@H]3[C@@H](n3cnc5c(=O)[nH]c(N)nc53)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4OP(=O)(O)OC[C@H]2C[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.Nc1nc2c(ncn2[C@H]2[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]4C[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)(O)OC[C@@]34C[C@H]24)c(=O)[nH]1.[C-]#[N+]CCOP1(=O)OC[C@]23C[C@@H]2[C@@H](n2cnc4c(=O)[nH]c(NC(=O)C(C)C)nc42)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3OP(=O)(OCCC#N)OC[C@H]2C[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](C)[C@@H]2O1.

What is the InChIKey of 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide?

The InChIKey is SCBVYELTFGNHHP-ATHDGZOFSA-N. The full InChI is InChI=1S/C66H78N11O11PSi.C47H60N12O12P2Si.C37H48N10O11P2Si.C23H28N10O11P2/c1-12-65-35-49(65)53(77-39-71-52-59(77)73-63(75-62(52)80)74-60(78)40(2)3)55(88-90(10,11)64(5,6)7)56(65)87-89(81,84-33-19-32-67)85-36-43-34-50(76-38-70-51-57(68-37-69-58(51)76)72-61(79)42-20-15-13-16-21-42)41(4)54(43)86-66(44-22-17-14-18-23-44,45-24-28-47(82-8)29-25-45)46-26-30-48(83-9)31-27-46;1-27(2)42(60)56-45-55-41-34(44(62)57-45)53-26-59(41)35-31-21-47(31)23-68-73(64,66-19-17-49-7)69-36-28(3)32(58-25-52-33-39(50-24-51-40(33)58)54-43(61)29-14-11-10-12-15-29)20-30(36)22-67-72(63,65-18-13-16-48)70-38(47)37(35)71-74(8,9)46(4,5)6;1-19-23(46-17-41-24-30(39-16-40-31(24)46)43-33(48)20-10-8-7-9-11-20)12-21-14-54-59(50,51)57-29-28(58-61(5,6)36(2,3)4)26(47-18-42-25-32(47)44-35(38)45-34(25)49)22-13-37(22,29)15-55-60(52,53)56-27(19)21;24-18-11-19(27-5-26-18)32(6-28-11)10-1-8-3-41-45(37,38)44-17-15(35)13(33-7-29-12-20(33)30-22(25)31-21(12)36)9-2-23(9,17)4-42-46(39,40)43-16(8)14(10)34/h13-18,20-31,37-41,43,49-50,53-56H,12,19,33-36H2,1-11H3,(H,68,69,72,79)(H2,73,74,75,78,80);10-12,14-15,24-28,30-32,35-38H,13,17-23H2,1-6,8-9H3,(H,50,51,54,61)(H2,55,56,57,60,62);7-11,16-19,21-23,26-29H,12-15H2,1-6H3,(H,50,51)(H,52,53)(H3,38,44,45,49)(H,39,40,43,48);5-10,13-17,34-35H,1-4H2,(H,37,38)(H,39,40)(H2,24,26,27)(H3,25,30,31,36)/t41-,43+,49+,50+,53+,54?,55-,56-,65-,89?;28-,30+,31+,32+,35+,36-,37-,38-,47+,72?,73?;19-,21+,22+,23+,26+,27-,28-,29-,37+;8-,9-,10-,13-,14+,15+,16-,17+,23-/m0001/s1.

What are the key properties of 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide?

2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide has a molecular weight of 3916.95 g/mol, XLogP of 24.00, 46 rotatable bonds, 18 hydrogen bond donors, and 74 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,7S,8R,10R,15R,16S,17R,18S)-8-(6-aminopurin-9-yl)-4,7,13,16-tetrahydroxy-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-17-yl]-1H-purin-6-one;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-16-[tert-butyl(dimethyl)silyl]oxy-4,13-dihydroxy-7-methyl-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide;[(1R,3S,4R)-4-(6-benzamidopurin-9-yl)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-methylcyclopentyl]methyl [(1S,2R,3S,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-bicyclo[3.1.0]hexanyl] 2-cyanoethyl phosphate;N-[9-[(1S,6S,7S,8R,10R,15R,16S,17R,18S)-16-[tert-butyl(dimethyl)silyl]oxy-13-(2-cyanoethoxy)-4-(2-isocyanoethoxy)-7-methyl-17-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4,13-dioxo-3,5,12,14-tetraoxa-4λ5,13λ5-diphosphatetracyclo[13.4.0.01,18.06,10]nonadecan-8-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160793109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).