[(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate

C32H44F2N10O11P2S — CID 167058344

About [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate

[(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate (PubChem CID 167058344) has the molecular formula C32H44F2N10O11P2S and a molecular weight of 876.77 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate
• PubChem CID: 167058344
• Molecular Formula: C32H44F2N10O11P2S
• Molecular Weight: 876.77 g/mol
• Exact Mass: 876.24
• IUPAC Name: [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate
• SMILES: CCCCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C32H44F2N10O11P2S/c1-2-3-4-5-6-7-8-9-20(45)50-17-58-57(48)52-11-18-25(21(33)31(53-18)43-14-41-23-27(35)37-12-39-29(23)43)49-16-56(46,47)51-10-19-26(55-57)22(34)32(54-19)44-15-42-24-28(36)38-13-40-30(24)44/h12-15,18-19,21-22,25-26,31-32H,2-11,16-17H2,1H3,(H,46,47)(H2,35,37,39)(H2,36,38,40)/t18-,19?,21-,22-,25-,26-,31-,32-,57?/m1/s1
• InChIKey: WRDQSFZGYUYWJU-KQKLKMKOSA-N
• XLogP: 4.74
• TPSA: 275.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.77
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate?

The IUPAC name of [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate (CID 167058344) is [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate.

What is the SMILES notation for [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate?

The canonical SMILES for [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate is CCCCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate?

The InChIKey is WRDQSFZGYUYWJU-KQKLKMKOSA-N. The full InChI is InChI=1S/C32H44F2N10O11P2S/c1-2-3-4-5-6-7-8-9-20(45)50-17-58-57(48)52-11-18-25(21(33)31(53-18)43-14-41-23-27(35)37-12-39-29(23)43)49-16-56(46,47)51-10-19-26(55-57)22(34)32(54-19)44-15-42-24-28(36)38-13-40-30(24)44/h12-15,18-19,21-22,25-26,31-32H,2-11,16-17H2,1H3,(H,46,47)(H2,35,37,39)(H2,36,38,40)/t18-,19?,21-,22-,25-,26-,31-,32-,57?/m1/s1.

What are the key properties of [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate?

[(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate has a molecular weight of 876.77 g/mol, XLogP of 4.74, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate is sourced from PubChem (CID 167058344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).