[(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate

C33H44F2N10O14P2 — CID 162391151

About [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate

[(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 162391151) has the molecular formula C33H44F2N10O14P2 and a molecular weight of 904.71 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 162391151
• Molecular Formula: C33H44F2N10O14P2
• Molecular Weight: 904.71 g/mol
• Exact Mass: 904.25
• IUPAC Name: [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOP1(=O)CO[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C33H44F2N10O14P2/c1-32(2,3)30(46)50-13-55-60(48)15-52-22-17(58-28(19(22)35)44-11-42-20-24(36)38-9-40-26(20)44)8-54-61(49,56-14-51-31(47)33(4,5)6)59-23-18(34)16(7-53-60)57-29(23)45-12-43-21-25(37)39-10-41-27(21)45/h9-12,16-19,22-23,28-29H,7-8,13-15H2,1-6H3,(H2,36,38,40)(H2,37,39,41)/t16-,17-,18-,19-,22-,23-,28-,29-,60?,61?/m1/s1
• InChIKey: VRROGXHDKAHTAQ-ZDVXVQHXSA-N
• XLogP: 3.50
• TPSA: 299.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate (CID 162391151) is [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP1(=O)CO[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@H](F)[C@@H](CO1)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is VRROGXHDKAHTAQ-ZDVXVQHXSA-N. The full InChI is InChI=1S/C33H44F2N10O14P2/c1-32(2,3)30(46)50-13-55-60(48)15-52-22-17(58-28(19(22)35)44-11-42-20-24(36)38-9-40-26(20)44)8-54-61(49,56-14-51-31(47)33(4,5)6)59-23-18(34)16(7-53-60)57-29(23)45-12-43-21-25(37)39-10-41-27(21)45/h9-12,16-19,22-23,28-29H,7-8,13-15H2,1-6H3,(H2,36,38,40)(H2,37,39,41)/t16-,17-,18-,19-,22-,23-,28-,29-,60?,61?/m1/s1.

What are the key properties of [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate?

[(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 904.71 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162391151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).