9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)

C44H76N10O11P2S2Si — CID 162693573

About 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)

9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) (PubChem CID 162693573) has the molecular formula C44H76N10O11P2S2Si and a molecular weight of 1075.32 g/mol. Its IUPAC name is 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium).

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)
• PubChem CID: 162693573
• Molecular Formula: C44H76N10O11P2S2Si
• Molecular Weight: 1075.32 g/mol
• Exact Mass: 1074.44
• IUPAC Name: 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)NCCC5)C[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCO)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC
• InChI: InChI=1S/C32H46N8O11P2S2Si.2C6H15N/c1-32(2,3)56(4,5)51-25-21-14-46-52(43,54)49-19-11-22(39-12-18-7-6-8-33-27-23(18)28(39)35-15-34-27)47-20(19)13-45-53(44,55)50-26(25)31(48-21)40-17-36-24-29(40)37-16-38(9-10-41)30(24)42;2*1-4-7(5-2)6-3/h12,15-17,19-22,25-26,31,41H,6-11,13-14H2,1-5H3,(H,43,54)(H,44,55)(H,33,34,35);2*4-6H2,1-3H3/t19-,20+,21+,22+,25+,26+,31+,52?,53?;;/m0../s1
• InChIKey: RZDGEOJVDZMNCP-ZVTUBTJJSA-N
• XLogP: 2.88
• TPSA: 229.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.32
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The IUPAC name of 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) (CID 162693573) is 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium).

What is the SMILES notation for 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The canonical SMILES for 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) is CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cc5c6c(ncnc64)NCCC5)C[C@@H]3OP([O-])(=S)OC[C@H]1O[C@H]2n1cnc2c(=O)n(CCO)cnc21.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

The InChIKey is RZDGEOJVDZMNCP-ZVTUBTJJSA-N. The full InChI is InChI=1S/C32H46N8O11P2S2Si.2C6H15N/c1-32(2,3)56(4,5)51-25-21-14-46-52(43,54)49-19-11-22(39-12-18-7-6-8-33-27-23(18)28(39)35-15-34-27)47-20(19)13-45-53(44,55)50-26(25)31(48-21)40-17-36-24-29(40)37-16-38(9-10-41)30(24)42;2*1-4-7(5-2)6-3/h12,15-17,19-22,25-26,31,41H,6-11,13-14H2,1-5H3,(H,43,54)(H,44,55)(H,33,34,35);2*4-6H2,1-3H3/t19-,20+,21+,22+,25+,26+,31+,52?,53?;;/m0../s1.

What are the key properties of 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium)?

9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) has a molecular weight of 1075.32 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,10S,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-8-(3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1-(2-hydroxyethyl)purin-6-one;bis(triethylazanium) is sourced from PubChem (CID 162693573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).