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

C32H31F2N7O13P2S — CID 152986572

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

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione (PubChem CID 152986572) has the molecular formula C32H31F2N7O13P2S and a molecular weight of 853.65 g/mol. Its IUPAC name is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 152986572
• Molecular Formula: C32H31F2N7O13P2S
• Molecular Weight: 853.65 g/mol
• Exact Mass: 853.11
• IUPAC Name: 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(SCc3ccc(Oc4ccc(O)cc4)cc3)O[C@@H]1[C@@H]2F
• InChI: InChI=1S/C32H31F2N7O13P2S/c33-23-20-11-48-55(45,46)53-26-21(52-30(24(26)34)40-10-9-22(43)39-32(40)44)12-49-56(47,54-27(23)31(51-20)41-15-38-25-28(35)36-14-37-29(25)41)57-13-16-1-5-18(6-2-16)50-19-7-3-17(42)4-8-19/h1-10,14-15,20-21,23-24,26-27,30-31,42H,11-13H2,(H,45,46)(H2,35,36,37)(H,39,43,44)/t20-,21-,23-,24-,26-,27-,30-,31-,56?/m1/s1
• InChIKey: UVKXDIFIMIKXQV-OUHVDQGQSA-N
• XLogP: 3.89
• TPSA: 263.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
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)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione (CID 152986572) is 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COP(=O)(SCc3ccc(Oc4ccc(O)cc4)cc3)O[C@@H]1[C@@H]2F.

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

The InChIKey is UVKXDIFIMIKXQV-OUHVDQGQSA-N. The full InChI is InChI=1S/C32H31F2N7O13P2S/c33-23-20-11-48-55(45,46)53-26-21(52-30(24(26)34)40-10-9-22(43)39-32(40)44)12-49-56(47,54-27(23)31(51-20)41-15-38-25-28(35)36-14-37-29(25)41)57-13-16-1-5-18(6-2-16)50-19-7-3-17(42)4-8-19/h1-10,14-15,20-21,23-24,26-27,30-31,42H,11-13H2,(H,45,46)(H2,35,36,37)(H,39,43,44)/t20-,21-,23-,24-,26-,27-,30-,31-,56?/m1/s1.

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

1-[(1S,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione has a molecular weight of 853.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 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)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-hydroxy-3-[[4-(4-hydroxyphenoxy)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 152986572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).