9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine

C76H106N28O20P4Si2-2 — CID 159354476

About 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine

9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine (PubChem CID 159354476) has the molecular formula C76H106N28O20P4Si2-2 and a molecular weight of 1911.93 g/mol. Its IUPAC name is 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine.

Molecular Properties

• Compound Name: 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine
• PubChem CID: 159354476
• Molecular Formula: C76H106N28O20P4Si2-2
• Molecular Weight: 1911.93 g/mol
• Exact Mass: 1910.66
• IUPAC Name: 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine
• SMILES: CN.CN.C[C@@H]1[C@@H]2NP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3NP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.[C-]#[N+]CCOP1(=O)N[C@H]2[C@@H](C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(=O)(OCCC#N)N[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO1
• InChI: InChI=1S/C47H56N14O11P2Si.C27H42N12O9P2Si.2CH5N/c1-29-34-32(70-45(29)60-27-54-36-39(50-25-52-41(36)60)56-43(62)30-15-10-8-11-16-30)23-68-74(65,66-21-14-19-48)59-35-33(24-69-73(64,58-34)67-22-20-49-5)71-46(38(35)72-75(6,7)47(2,3)4)61-28-55-37-40(51-26-53-42(37)61)57-44(63)31-17-12-9-13-18-31;1-13-16-14(46-25(13)38-11-34-18-21(28)30-9-32-23(18)38)7-44-50(42,43)37-17-15(8-45-49(40,41)36-16)47-26(20(17)48-51(5,6)27(2,3)4)39-12-35-19-22(29)31-10-33-24(19)39;2*1-2/h8-13,15-18,25-29,32-35,38,45-46H,14,20-24H2,1-4,6-7H3,(H,58,64)(H,59,65)(H,50,52,56,62)(H,51,53,57,63);9-17,20,25-26H,7-8H2,1-6H3,(H2,28,30,32)(H2,29,31,33)(H2,36,40,41)(H2,37,42,43);2*2H2,1H3/p-2/t29-,32-,33-,34+,35-,38-,45-,46-,73?,74?;13-,14-,15-,16+,17-,20-,25-,26-;;/m11../s1
• InChIKey: LHTFXLSDGUKSPO-YUECHCDVSA-L
• XLogP: 6.74
• TPSA: 638.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.93
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine?

The IUPAC name of 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine (CID 159354476) is 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine.

What is the SMILES notation for 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine?

The canonical SMILES for 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine is CN.CN.C[C@@H]1[C@@H]2NP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3NP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.[C-]#[N+]CCOP1(=O)N[C@H]2[C@@H](C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2COP(=O)(OCCC#N)N[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO1.

What is the InChIKey of 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine?

The InChIKey is LHTFXLSDGUKSPO-YUECHCDVSA-L. The full InChI is InChI=1S/C47H56N14O11P2Si.C27H42N12O9P2Si.2CH5N/c1-29-34-32(70-45(29)60-27-54-36-39(50-25-52-41(36)60)56-43(62)30-15-10-8-11-16-30)23-68-74(65,66-21-14-19-48)59-35-33(24-69-73(64,58-34)67-22-20-49-5)71-46(38(35)72-75(6,7)47(2,3)4)61-28-55-37-40(51-26-53-42(37)61)57-44(63)31-17-12-9-13-18-31;1-13-16-14(46-25(13)38-11-34-18-21(28)30-9-32-23(18)38)7-44-50(42,43)37-17-15(8-45-49(40,41)36-16)47-26(20(17)48-51(5,6)27(2,3)4)39-12-35-19-22(29)31-10-33-24(19)39;2*1-2/h8-13,15-18,25-29,32-35,38,45-46H,14,20-24H2,1-4,6-7H3,(H,58,64)(H,59,65)(H,50,52,56,62)(H,51,53,57,63);9-17,20,25-26H,7-8H2,1-6H3,(H2,28,30,32)(H2,29,31,33)(H2,36,40,41)(H2,37,42,43);2*2H2,1H3/p-2/t29-,32-,33-,34+,35-,38-,45-,46-,73?,74?;13-,14-,15-,16+,17-,20-,25-,26-;;/m11../s1.

What are the key properties of 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine?

9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine has a molecular weight of 1911.93 g/mol, XLogP of 6.74, 18 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-9-methyl-3,12-dioxido-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine;N-[9-[(1R,6S,8R,9R,10S,15S,17R,18R)-17-(6-benzamidopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-3-(2-cyanoethoxy)-12-(2-isocyanoethoxy)-9-methyl-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]benzamide;methanamine is sourced from PubChem (CID 159354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).