[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) — IUPAC name, SMILES, InChIKey & properties

Name: [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)

[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) (PubChem CID 162693702) has the molecular formula C49H88N10O11P2S2Si2 and a molecular weight of 1175.56 g/mol. Its IUPAC name is [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium).

Molecular Properties

Compound Name	[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)
PubChem CID	162693702
Molecular Formula	C49H88N10O11P2S2Si2
Molecular Weight	1175.56 g/mol
Exact Mass	1174.51
IUPAC Name	[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)
SMILES	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cnc5c(CO)ncnc54)[C@H](OP([O-])(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)NCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.CC[NH+](CC)CC.CC[NH+](CC)CC
InChI	InChI=1S/C37H58N8O11P2S2Si2.2C6H15N/c1-36(2,3)61(7,8)55-28-24-17-50-57(47,59)53-27-23(16-49-58(48,60)54-29(28)34(52-24)45-20-43-26-22(15-46)39-18-42-33(26)45)51-35(30(27)56-62(9,10)37(4,5)6)44-14-21-12-11-13-38-31-25(21)32(44)41-19-40-31;21-4-7(5-2)6-3/h14,18-20,23-24,27-30,34-35,46H,11-13,15-17H2,1-10H3,(H,47,59)(H,48,60)(H,38,40,41);24-6H2,1-3H3/t23-,24-,27-,28-,29-,30-,34-,35-,57?,58?;;/m1../s1
InChIKey	UBUJXDVHERAITF-ZZCBWIDXSA-N
XLogP	5.62
TPSA	229.42 Å²
H-Bond Donors	4
H-Bond Acceptors	21
Rotatable Bonds	13
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.56
LogP ≤ 5	5.62
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'}

Analyze [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)?

The IUPAC name of [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) (CID 162693702) is [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium).

What is the SMILES notation for [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)?

The canonical SMILES for [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(=O)([S-])OC[C@H]3O[C@@H](n4cnc5c(CO)ncnc54)[C@H](OP([O-])(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)NCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.CC[NH+](CC)CC.CC[NH+](CC)CC.

What is the InChIKey of [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)?

The InChIKey is UBUJXDVHERAITF-ZZCBWIDXSA-N. The full InChI is InChI=1S/C37H58N8O11P2S2Si2.2C6H15N/c1-36(2,3)61(7,8)55-28-24-17-50-57(47,59)53-27-23(16-49-58(48,60)54-29(28)34(52-24)45-20-43-26-22(15-46)39-18-42-33(26)45)51-35(30(27)56-62(9,10)37(4,5)6)44-14-21-12-11-13-38-31-25(21)32(44)41-19-40-31;2*1-4-7(5-2)6-3/h14,18-20,23-24,27-30,34-35,46H,11-13,15-17H2,1-10H3,(H,47,59)(H,48,60)(H,38,40,41);2*4-6H2,1-3H3/t23-,24-,27-,28-,29-,30-,34-,35-,57?,58?;;/m1../s1.

What are the key properties of [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium)?

Where does this data come from?

All data for [9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxido-12-oxo-3-sulfanylidene-12-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]purin-6-yl]methanol;bis(triethylazanium) is sourced from PubChem (CID 162693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).