1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

C34H33F2N7O13P2S — CID 159297630

About 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (PubChem CID 159297630) has the molecular formula C34H33F2N7O13P2S and a molecular weight of 879.68 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• PubChem CID: 159297630
• Molecular Formula: C34H33F2N7O13P2S
• Molecular Weight: 879.68 g/mol
• Exact Mass: 879.13
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
• SMILES: COc1ccc(C(=O)c2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)cc1
• InChI: InChI=1S/C34H33F2N7O13P2S/c1-50-20-8-6-19(7-9-20)27(45)18-4-2-17(3-5-18)14-59-58(49)52-13-22-28(25(36)32(54-22)43-16-40-26-30(37)38-15-39-31(26)43)55-57(47,48)51-12-21-24(35)29(56-58)33(53-21)42-11-10-23(44)41-34(42)46/h2-11,15-16,21-22,24-25,28-29,32-33H,12-14H2,1H3,(H,47,48)(H2,37,38,39)(H,41,44,46)/t21-,22-,24-,25-,28-,29-,32-,33-,58?/m1/s1
• InChIKey: LAXSPPPVWYFVHB-ZGDCSQICSA-N
• XLogP: 3.63
• TPSA: 260.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione (CID 159297630) is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is COc1ccc(C(=O)c2ccc(CSP3(=O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](F)[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)[C@H](O3)[C@@H]4F)cc2)cc1.

What is the InChIKey of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

The InChIKey is LAXSPPPVWYFVHB-ZGDCSQICSA-N. The full InChI is InChI=1S/C34H33F2N7O13P2S/c1-50-20-8-6-19(7-9-20)27(45)18-4-2-17(3-5-18)14-59-58(49)52-13-22-28(25(36)32(54-22)43-16-40-26-30(37)38-15-39-31(26)43)55-57(47,48)51-12-21-24(35)29(56-58)33(53-21)42-11-10-23(44)41-34(42)46/h2-11,15-16,21-22,24-25,28-29,32-33H,12-14H2,1H3,(H,47,48)(H2,37,38,39)(H,41,44,46)/t21-,22-,24-,25-,28-,29-,32-,33-,58?/m1/s1.

What are the key properties of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione?

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione has a molecular weight of 879.68 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-methoxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 159297630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).