1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

C31H43F2N7O11P2S — CID 163465737

About 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione

1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 163465737) has the molecular formula C31H43F2N7O11P2S and a molecular weight of 821.73 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 163465737
• Molecular Formula: C31H43F2N7O11P2S
• Molecular Weight: 821.73 g/mol
• Exact Mass: 821.22
• IUPAC Name: 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCC(=O)CCCCCCCCCCO)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COPO[C@H]2[C@H]1F
• InChI: InChI=1S/C31H43F2N7O11P2S/c32-22-25-20(49-30(22)40-17-37-24-27(34)35-16-36-28(24)40)14-47-53(45,54-15-18(42)9-7-5-3-1-2-4-6-8-12-41)51-26-19(13-46-52-50-25)48-29(23(26)33)39-11-10-21(43)38-31(39)44/h10-11,16-17,19-20,22-23,25-26,29-30,41,52H,1-9,12-15H2,(H2,34,35,36)(H,38,43,44)/t19-,20-,22-,23-,25-,26-,29-,30-,53?/m1/s1
• InChIKey: BSKWVLMRYDAJKQ-PUZHSYICSA-N
• XLogP: 3.67
• TPSA: 234.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 163465737) is 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCC(=O)CCCCCCCCCCO)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COPO[C@H]2[C@H]1F.

What is the InChIKey of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The InChIKey is BSKWVLMRYDAJKQ-PUZHSYICSA-N. The full InChI is InChI=1S/C31H43F2N7O11P2S/c32-22-25-20(49-30(22)40-17-37-24-27(34)35-16-36-28(24)40)14-47-53(45,54-15-18(42)9-7-5-3-1-2-4-6-8-12-41)51-26-19(13-46-52-50-25)48-29(23(26)33)39-11-10-21(43)38-31(39)44/h10-11,16-17,19-20,22-23,25-26,29-30,41,52H,1-9,12-15H2,(H2,34,35,36)(H,38,43,44)/t19-,20-,22-,23-,25-,26-,29-,30-,53?/m1/s1.

What are the key properties of 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 821.73 g/mol, XLogP of 3.67, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-(12-hydroxy-2-oxododecyl)sulfanyl-12-oxo-2,4,7,11,13,16-hexaoxa-3,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163465737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).