[(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate

C33H45FN10O13P2 — CID 164776029

About [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate

[(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 164776029) has the molecular formula C33H45FN10O13P2 and a molecular weight of 870.73 g/mol. Its IUPAC name is [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 164776029
• Molecular Formula: C33H45FN10O13P2
• Molecular Weight: 870.73 g/mol
• Exact Mass: 870.26
• IUPAC Name: [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP1(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O1
• InChI: InChI=1S/C33H45FN10O13P2/c1-32(2,3)30(45)49-15-53-58(47)51-9-17-7-18(43-13-41-23-26(35)37-11-39-28(23)43)22(34)25(17)57-59(48,54-16-50-31(46)33(4,5)6)52-10-20-19(56-58)8-21(55-20)44-14-42-24-27(36)38-12-40-29(24)44/h11-14,17-22,25H,7-10,15-16H2,1-6H3,(H2,35,37,39)(H2,36,38,40)/t17-,18-,19?,20-,21-,22?,25+,58?,59?/m1/s1
• InChIKey: SGTZHONQBAVDEG-BJLSRBOZSA-N
• XLogP: 4.18
• TPSA: 290.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.73
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate (CID 164776029) is [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP1(=O)OC[C@H]2C[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O1.

What is the InChIKey of [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is SGTZHONQBAVDEG-BJLSRBOZSA-N. The full InChI is InChI=1S/C33H45FN10O13P2/c1-32(2,3)30(45)49-15-53-58(47)51-9-17-7-18(43-13-41-23-26(35)37-11-39-28(23)43)22(34)25(17)57-59(48,54-16-50-31(46)33(4,5)6)52-10-20-19(56-58)8-21(55-20)44-14-42-24-27(36)38-12-40-29(24)44/h11-14,17-22,25H,7-10,15-16H2,1-6H3,(H2,35,37,39)(H2,36,38,40)/t17-,18-,19?,20-,21-,22?,25+,58?,59?/m1/s1.

What are the key properties of [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate?

[(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 870.73 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-18-fluoro-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164776029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).