[(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate

C36H49N9O15P2S — CID 174139881

About [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 174139881) has the molecular formula C36H49N9O15P2S and a molecular weight of 941.85 g/mol. Its IUPAC name is [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 174139881
• Molecular Formula: C36H49N9O15P2S
• Molecular Weight: 941.85 g/mol
• Exact Mass: 941.25
• IUPAC Name: [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(SCOC(=O)C(C)(C)C)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5CC54COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@@H]3CO)c(=O)[nH]1
• InChI: InChI=1S/C36H49N9O15P2S/c1-17-42-29-22(30(48)43-17)41-14-45(29)31-25-18(9-46)20(58-31)10-55-62(52,63-16-54-33(50)35(5,6)7)60-26-24(47)23(44-13-40-21-27(37)38-12-39-28(21)44)19-8-36(19,26)11-56-61(51,59-25)57-15-53-32(49)34(2,3)4/h12-14,18-20,23-26,31,46-47H,8-11,15-16H2,1-7H3,(H2,37,38,39)(H,42,43,48)/t18-,19-,20-,23-,24+,25-,26+,31-,36?,61?,62?/m1/s1
• InChIKey: VANDQPUWHTZYMM-NJFFATHQSA-N
• XLogP: 3.15
• TPSA: 315.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.85
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
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 [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 174139881) is [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(SCOC(=O)C(C)(C)C)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)[C@H]5CC54COP(=O)(OCOC(=O)C(C)(C)C)O[C@@H]2[C@@H]3CO)c(=O)[nH]1.

What is the InChIKey of [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is VANDQPUWHTZYMM-NJFFATHQSA-N. The full InChI is InChI=1S/C36H49N9O15P2S/c1-17-42-29-22(30(48)43-17)41-14-45(29)31-25-18(9-46)20(58-31)10-55-62(52,63-16-54-33(50)35(5,6)7)60-26-24(47)23(44-13-40-21-27(37)38-12-39-28(21)44)19-8-36(19,26)11-56-61(51,59-25)57-15-53-32(49)34(2,3)4/h12-14,18-20,23-26,31,46-47H,8-11,15-16H2,1-7H3,(H2,37,38,39)(H,42,43,48)/t18-,19-,20-,23-,24+,25-,26+,31-,36?,61?,62?/m1/s1.

What are the key properties of [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate?

[(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 941.85 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8S,9R,10S,11R,16S,18R,19R)-9-(6-aminopurin-9-yl)-13-(2,2-dimethylpropanoyloxymethylsulfanyl)-10-hydroxy-19-(hydroxymethyl)-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,12,14,17-pentaoxa-3λ5,13λ5-diphosphatetracyclo[14.2.1.06,8.06,11]nonadecan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174139881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).