[(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

C28H36F2N10O11P2S — CID 167058347

About [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate

[(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 167058347) has the molecular formula C28H36F2N10O11P2S and a molecular weight of 820.67 g/mol. Its IUPAC name is [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• PubChem CID: 167058347
• Molecular Formula: C28H36F2N10O11P2S
• Molecular Weight: 820.67 g/mol
• Exact Mass: 820.17
• IUPAC Name: [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2COCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C28H36F2N10O11P2S/c1-28(2,3)27(41)46-12-54-53(44)48-5-14-13(16(29)25(49-14)39-9-37-18-21(31)33-7-35-23(18)39)4-45-11-52(42,43)47-6-15-20(51-53)17(30)26(50-15)40-10-38-19-22(32)34-8-36-24(19)40/h7-10,13-17,20,25-26H,4-6,11-12H2,1-3H3,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t13-,14-,15-,16-,17-,20-,25-,26-,53?/m1/s1
• InChIKey: BCECKWVHSBNBJN-CHGOYWPQSA-N
• XLogP: 2.90
• TPSA: 275.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate (CID 167058347) is [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2COCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

The InChIKey is BCECKWVHSBNBJN-CHGOYWPQSA-N. The full InChI is InChI=1S/C28H36F2N10O11P2S/c1-28(2,3)27(41)46-12-54-53(44)48-5-14-13(16(29)25(49-14)39-9-37-18-21(31)33-7-35-23(18)39)4-45-11-52(42,43)47-6-15-20(51-53)17(30)26(50-15)40-10-38-19-22(32)34-8-36-24(19)40/h7-10,13-17,20,25-26H,4-6,11-12H2,1-3H3,(H,42,43)(H2,31,33,35)(H2,32,34,36)/t13-,14-,15-,16-,17-,20-,25-,26-,53?/m1/s1.

What are the key properties of [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate?

[(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 820.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167058347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).