[(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

C32H40F2N8O14P2S2 — CID 138751216

About [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

[(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 138751216) has the molecular formula C32H40F2N8O14P2S2 and a molecular weight of 924.79 g/mol. Its IUPAC name is [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• PubChem CID: 138751216
• Molecular Formula: C32H40F2N8O14P2S2
• Molecular Weight: 924.79 g/mol
• Exact Mass: 924.15
• IUPAC Name: [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCSP1(=O)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2OP(=O)(SCOC(=O)C(C)(C)C)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C32H40F2N8O14P2S2/c1-31(2,3)29(45)49-13-59-57(47)51-7-15-22(18(34)28(53-15)42-12-40-20-24(42)36-10-38-26(20)44)56-58(48,60-14-50-30(46)32(4,5)6)52-8-16-21(55-57)17(33)27(54-16)41-11-39-19-23(41)35-9-37-25(19)43/h9-12,15-18,21-22,27-28H,7-8,13-14H2,1-6H3,(H,35,37,43)(H,36,38,44)/t15?,16?,17-,18-,21-,22-,27?,28?,57?,58?/m1/s1
• InChIKey: RUOGDGCKACVFLG-RAWTZQLCSA-N
• XLogP: 4.32
• TPSA: 269.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.79
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 138751216) is [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSP1(=O)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2OP(=O)(SCOC(=O)C(C)(C)C)OCC2OC(n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The InChIKey is RUOGDGCKACVFLG-RAWTZQLCSA-N. The full InChI is InChI=1S/C32H40F2N8O14P2S2/c1-31(2,3)29(45)49-13-59-57(47)51-7-15-22(18(34)28(53-15)42-12-40-20-24(42)36-10-38-26(20)44)56-58(48,60-14-50-30(46)32(4,5)6)52-8-16-21(55-57)17(33)27(54-16)41-11-39-19-23(41)35-9-37-25(19)43/h9-12,15-18,21-22,27-28H,7-8,13-14H2,1-6H3,(H,35,37,43)(H,36,38,44)/t15?,16?,17-,18-,21-,22-,27?,28?,57?,58?/m1/s1.

What are the key properties of [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

[(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 924.79 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138751216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).