3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol

C40H63N7O11P2S2Si2 — CID 163915626

About 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol

3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol (PubChem CID 163915626) has the molecular formula C40H63N7O11P2S2Si2 and a molecular weight of 1000.24 g/mol. Its IUPAC name is 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol.

Molecular Properties

• Compound Name: 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol
• PubChem CID: 163915626
• Molecular Formula: C40H63N7O11P2S2Si2
• Molecular Weight: 1000.24 g/mol
• Exact Mass: 999.30
• IUPAC Name: 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(CCCO)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C40H63N7O11P2S2Si2/c1-39(2,3)63(7,8)57-32-28-20-52-59(49,61)55-31-27(19-51-60(50,62)56-33(32)37(54-28)47-23-45-30-26(16-13-17-48)42-22-44-36(30)47)53-38(34(31)58-64(9,10)40(4,5)6)46-18-24-14-11-12-15-25-29(24)35(46)43-21-41-25/h18,21-23,27-28,31-34,37-38,48H,11-17,19-20H2,1-10H3,(H,49,61)(H,50,62)/t27-,28-,31-,32-,33-,34-,37-,38-,59?,60?/m1/s1
• InChIKey: QZKLZOTVMUCDAP-GVSPBQOBSA-N
• XLogP: 6.90
• TPSA: 208.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.24
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol?

The IUPAC name of 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol (CID 163915626) is 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol.

What is the SMILES notation for 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol?

The canonical SMILES for 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]3O[C@@H](n4cnc5c(CCCO)ncnc54)[C@H](OP(O)(=S)OC[C@H]2O[C@H]1n1cc2c4c(ncnc41)CCCC2)[C@@H]3O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol?

The InChIKey is QZKLZOTVMUCDAP-GVSPBQOBSA-N. The full InChI is InChI=1S/C40H63N7O11P2S2Si2/c1-39(2,3)63(7,8)57-32-28-20-52-59(49,61)55-31-27(19-51-60(50,62)56-33(32)37(54-28)47-23-45-30-26(16-13-17-48)42-22-44-36(30)47)53-38(34(31)58-64(9,10)40(4,5)6)46-18-24-14-11-12-15-25-29(24)35(46)43-21-41-25/h18,21-23,27-28,31-34,37-38,48H,11-17,19-20H2,1-10H3,(H,49,61)(H,50,62)/t27-,28-,31-,32-,33-,34-,37-,38-,59?,60?/m1/s1.

What are the key properties of 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol?

3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol has a molecular weight of 1000.24 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-bis(sulfanylidene)-8-(3,5,7-triazatricyclo[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]propan-1-ol is sourced from PubChem (CID 163915626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).