2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione

C43H50FN9O12P2S3Si — CID 162693642

About 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 162693642) has the molecular formula C43H50FN9O12P2S3Si and a molecular weight of 1090.16 g/mol. Its IUPAC name is 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 162693642
• Molecular Formula: C43H50FN9O12P2S3Si
• Molecular Weight: 1090.16 g/mol
• Exact Mass: 1089.20
• IUPAC Name: 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione
• SMILES: [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)SCCC4)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCN5C(=O)c6ccccc6C5=O)cnc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C43H50FN9O12P2S3Si/c1-43(2,3)71(5,6)65-33-28-19-59-66(57,68)63-32-27(61-41(30(32)44)52-18-24-10-9-17-70-37-29(24)35(52)46-21-47-37)20-60-67(69,58-16-13-45-4)64-34(33)42(62-28)53-23-48-31-36(53)49-22-50(40(31)56)14-15-51-38(54)25-11-7-8-12-26(25)39(51)55/h7-8,11-12,18,21-23,27-28,30,32-34,41-42H,9-10,13-17,19-20H2,1-3,5-6H3,(H,57,68)/t27-,28-,30-,32-,33-,34-,41-,42-,66?,67?/m1/s1
• InChIKey: ATLMLOVAVKWLKA-BNZHVCKYSA-N
• XLogP: 6.09
• TPSA: 219.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.16
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione (CID 162693642) is 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione is [C-]#[N+]CCOP1(=S)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)SCCC4)[C@H](F)[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)n(CCN5C(=O)c6ccccc6C5=O)cnc43)[C@H](O1)[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?

The InChIKey is ATLMLOVAVKWLKA-BNZHVCKYSA-N. The full InChI is InChI=1S/C43H50FN9O12P2S3Si/c1-43(2,3)71(5,6)65-33-28-19-59-66(57,68)63-32-27(61-41(30(32)44)52-18-24-10-9-17-70-37-29(24)35(52)46-21-47-37)20-60-67(69,58-16-13-45-4)64-34(33)42(62-28)53-23-48-31-36(53)49-22-50(40(31)56)14-15-51-38(54)25-11-7-8-12-26(25)39(51)55/h7-8,11-12,18,21-23,27-28,30,32-34,41-42H,9-10,13-17,19-20H2,1-3,5-6H3,(H,57,68)/t27-,28-,30-,32-,33-,34-,41-,42-,66?,67?/m1/s1.

What are the key properties of 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione?

2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 1090.16 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[9-[(1R,6R,8R,9R,10R,15R,17R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-fluoro-12-hydroxy-3-(2-isocyanoethoxy)-3,12-bis(sulfanylidene)-8-(9-thia-3,5,7-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxopurin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 162693642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).