7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C23H26F2N8O11P2S — CID 148999466

About 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 148999466) has the molecular formula C23H26F2N8O11P2S and a molecular weight of 722.52 g/mol. Its IUPAC name is 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 148999466
• Molecular Formula: C23H26F2N8O11P2S
• Molecular Weight: 722.52 g/mol
• Exact Mass: 722.09
• IUPAC Name: 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3Cn1cc(F)c2c(=O)[nH]cnc21
• InChI: InChI=1S/C23H26F2N8O11P2S/c24-9-1-32(21-14(9)23(35)30-7-28-21)3-11-19-17(34)12(42-11)4-40-46(38,47)44-18-13(5-39-45(36,37)43-19)41-10(15(18)25)2-33-8-31-16-20(26)27-6-29-22(16)33/h1,6-8,10-13,15,17-19,34H,2-5H2,(H,36,37)(H,38,47)(H2,26,27,29)(H,28,30,35)/t10-,11-,12+,13+,15-,17+,18+,19-,46?/m0/s1
• InChIKey: PZIZAIPXOJUSCF-LJFNNLLQSA-N
• XLogP: -0.35
• TPSA: 253.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.52
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 148999466) is 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3Cn1cc(F)c2c(=O)[nH]cnc21.

What is the InChIKey of 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is PZIZAIPXOJUSCF-LJFNNLLQSA-N. The full InChI is InChI=1S/C23H26F2N8O11P2S/c24-9-1-32(21-14(9)23(35)30-7-28-21)3-11-19-17(34)12(42-11)4-40-46(38,47)44-18-13(5-39-45(36,37)43-19)41-10(15(18)25)2-33-8-31-16-20(26)27-6-29-22(16)33/h1,6-8,10-13,15,17-19,34H,2-5H2,(H,36,37)(H,38,47)(H2,26,27,29)(H,28,30,35)/t10-,11-,12+,13+,15-,17+,18+,19-,46?/m0/s1.

What are the key properties of 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?

7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 722.52 g/mol, XLogP of -0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1R,6R,8S,9S,10R,15R,17S,18R)-8-[(6-aminopurin-9-yl)methyl]-9-fluoro-3,12,18-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]methyl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 148999466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).