[(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate

C47H70F2N10O13P2 — CID 169074174

About [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate

[(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate (PubChem CID 169074174) has the molecular formula C47H70F2N10O13P2 and a molecular weight of 1083.08 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate
• PubChem CID: 169074174
• Molecular Formula: C47H70F2N10O13P2
• Molecular Weight: 1083.08 g/mol
• Exact Mass: 1082.46
• IUPAC Name: [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C47H70F2N10O13P2/c1-3-5-7-9-11-13-15-17-19-21-34(60)64-30-67-73(62)24-23-32-40(36(48)46(69-32)58-28-56-38-42(50)52-26-54-44(38)58)72-74(63,68-31-65-35(61)22-20-18-16-14-12-10-8-6-4-2)66-25-33-41(71-73)37(49)47(70-33)59-29-57-39-43(51)53-27-55-45(39)59/h23-24,26-29,32-33,36-37,40-41,46-47H,3-22,25,30-31H2,1-2H3,(H2,50,52,54)(H2,51,53,55)/b24-23+/t32-,33-,36-,37-,40-,41-,46-,47-,73?,74?/m1/s1
• InChIKey: XNPJAZFYVLSUAP-UGZUJURBSA-N
• XLogP: 9.79
• TPSA: 290.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.08
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate?

The IUPAC name of [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate (CID 169074174) is [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate.

What is the SMILES notation for [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate?

The canonical SMILES for [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate is CCCCCCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate?

The InChIKey is XNPJAZFYVLSUAP-UGZUJURBSA-N. The full InChI is InChI=1S/C47H70F2N10O13P2/c1-3-5-7-9-11-13-15-17-19-21-34(60)64-30-67-73(62)24-23-32-40(36(48)46(69-32)58-28-56-38-42(50)52-26-54-44(38)58)72-74(63,68-31-65-35(61)22-20-18-16-14-12-10-8-6-4-2)66-25-33-41(71-73)37(49)47(70-33)59-29-57-39-43(51)53-27-55-45(39)59/h23-24,26-29,32-33,36-37,40-41,46-47H,3-22,25,30-31H2,1-2H3,(H2,50,52,54)(H2,51,53,55)/b24-23+/t32-,33-,36-,37-,40-,41-,46-,47-,73?,74?/m1/s1.

What are the key properties of [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate?

[(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate has a molecular weight of 1083.08 g/mol, XLogP of 9.79, 28 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,8R,9R,10R,13E,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3-(dodecanoyloxymethoxy)-9,18-difluoro-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadec-13-en-12-yl]oxymethyl dodecanoate is sourced from PubChem (CID 169074174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).