2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane

C55H106N28O21P4Si-2 — CID 159975588

About 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane

2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane (PubChem CID 159975588) has the molecular formula C55H106N28O21P4Si-2 and a molecular weight of 1647.61 g/mol. Its IUPAC name is 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane.

Molecular Properties

• Compound Name: 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane
• PubChem CID: 159975588
• Molecular Formula: C55H106N28O21P4Si-2
• Molecular Weight: 1647.61 g/mol
• Exact Mass: 1646.68
• IUPAC Name: 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane
• SMILES: C.C.C.C.C.C.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(=O)[nH]c(N)nc21.N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)N[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)N[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C27H42N12O10P2Si.C20H26N12O11P2.2CH5N.6CH4.2H3N/c1-12-15-13(47-24(12)39-11-33-18-22(39)34-26(29)35-23(18)40)7-45-51(43,44)37-16-14(8-46-50(41,42)36-15)48-25(19(16)49-52(5,6)27(2,3)4)38-10-32-17-20(28)30-9-31-21(17)38;21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(42-18)1-40-45(38,39)30-9-7(2-41-44(36,37)29-8)43-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35;2*1-2;;;;;;;;/h9-16,19,24-25H,7-8H2,1-6H3,(H2,28,30,31)(H2,36,41,42)(H2,37,43,44)(H3,29,34,35,40);3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,37)(H2,30,38,39)(H3,22,27,28,35);2*2H2,1H3;6*1H4;2*1H3/p-2/t12-,13-,14-,15+,16-,19-,24-,25-;6-,7-,8-,9-,12-,13-,18-,19-;;;;;;;;;;/m11........../s1
• InChIKey: WCRKNJHIKZUASK-UBIJQYFDSA-L
• XLogP: -0.06
• TPSA: 766.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 41
• Rotatable Bonds: 6
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.61
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane?

The IUPAC name of 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane (CID 159975588) is 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane.

What is the SMILES notation for 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane?

The canonical SMILES for 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane is C.C.C.C.C.C.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(=O)[nH]c(N)nc21.N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)N[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)N[C@H]3[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane?

The InChIKey is WCRKNJHIKZUASK-UBIJQYFDSA-L. The full InChI is InChI=1S/C27H42N12O10P2Si.C20H26N12O11P2.2CH5N.6CH4.2H3N/c1-12-15-13(47-24(12)39-11-33-18-22(39)34-26(29)35-23(18)40)7-45-51(43,44)37-16-14(8-46-50(41,42)36-15)48-25(19(16)49-52(5,6)27(2,3)4)38-10-32-17-20(28)30-9-31-21(17)38;21-14-10-15(24-3-23-14)31(4-25-10)18-12(33)8-6(42-18)1-40-45(38,39)30-9-7(2-41-44(36,37)29-8)43-19(13(9)34)32-5-26-11-16(32)27-20(22)28-17(11)35;2*1-2;;;;;;;;/h9-16,19,24-25H,7-8H2,1-6H3,(H2,28,30,31)(H2,36,41,42)(H2,37,43,44)(H3,29,34,35,40);3-9,12-13,18-19,33-34H,1-2H2,(H2,21,23,24)(H2,29,36,37)(H2,30,38,39)(H3,22,27,28,35);2*2H2,1H3;6*1H4;2*1H3/p-2/t12-,13-,14-,15+,16-,19-,24-,25-;6-,7-,8-,9-,12-,13-,18-,19-;;;;;;;;;;/m11........../s1.

What are the key properties of 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane?

2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane has a molecular weight of 1647.61 g/mol, XLogP of -0.06, 6 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-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]-1H-purin-6-one;2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-4,7,13,16-tetraoxa-2,11-diaza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one;azane;methanamine;methane is sourced from PubChem (CID 159975588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).