[(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate

C29H38F2N10O12P2 — CID 170179384

About [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate

[(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate (PubChem CID 170179384) has the molecular formula C29H38F2N10O12P2 and a molecular weight of 818.62 g/mol. Its IUPAC name is [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate
• PubChem CID: 170179384
• Molecular Formula: C29H38F2N10O12P2
• Molecular Weight: 818.62 g/mol
• Exact Mass: 818.21
• IUPAC Name: [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCO)CCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
• InChI: InChI=1S/C29H38F2N10O12P2/c1-4-29(2,3)28(43)46-13-49-55(45)47-7-15-21(17(31)27(51-15)41-11-39-19-23(33)35-9-37-25(19)41)52-54(44,48-12-42)6-5-14-20(53-55)16(30)26(50-14)40-10-38-18-22(32)34-8-36-24(18)40/h8-11,14-17,20-21,26-27,42H,4-7,12-13H2,1-3H3,(H2,32,34,36)(H2,33,35,37)/t14?,15-,16-,17-,20-,21-,26-,27-,54?,55?/m1/s1
• InChIKey: FKWFSLCEXFZPFF-JHMSNHHKSA-N
• XLogP: 2.71
• TPSA: 284.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
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,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate?

The IUPAC name of [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate (CID 170179384) is [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate.

What is the SMILES notation for [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate?

The canonical SMILES for [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCO)CCC2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate?

The InChIKey is FKWFSLCEXFZPFF-JHMSNHHKSA-N. The full InChI is InChI=1S/C29H38F2N10O12P2/c1-4-29(2,3)28(43)46-13-49-55(45)47-7-15-21(17(31)27(51-15)41-11-39-19-23(33)35-9-37-25(19)41)52-54(44,48-12-42)6-5-14-20(53-55)16(30)26(50-14)40-10-38-18-22(32)34-8-36-24(18)40/h8-11,14-17,20-21,26-27,42H,4-7,12-13H2,1-3H3,(H2,32,34,36)(H2,33,35,37)/t14?,15-,16-,17-,20-,21-,26-,27-,54?,55?/m1/s1.

What are the key properties of [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate?

[(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate has a molecular weight of 818.62 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,6R,8R,9R,10R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-12-(hydroxymethoxy)-3,12-dioxo-2,4,7,11,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]oxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 170179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).