5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
C37H60FN5O12P2S2Si2 — CID 162427053
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCO[P@]1(=S)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@H](O1)[C@@H]2O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C37H60FN5O12P2S2Si2/c1-11-14-47-57(59)49-18-26-15-27(50-31-12-13-39-20-40-31)16-29(26)52-56(45,58)48-19-30-33(54-61(24(6)7,25(8)9)55-60(46,22(2)3)23(4)5)34(53-57)37(51-30)43-17-28(38)32-35(43)41-21-42(10)36(32)44/h12-13,17,20-27,29-30,33-34,37,46H,11,14-16,18-19H2,1-10H3,(H,45,58)/t26-,27-,29+,30-,33-,34-,37-,56?,57+/m1/s1
InChIKeyFVXBFTSLYIQZDM-WPMXPGNKSA-N
MW968.16 g/mol
LogP7.02
Rot. Bonds14
About 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one
5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 162427053) has the molecular formula C37H60FN5O12P2S2Si2 and a molecular weight of 968.16 g/mol. Its IUPAC name is 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one |
|---|---|
| PubChem CID | 162427053 |
| Molecular Formula | C37H60FN5O12P2S2Si2 |
| Molecular Weight | 968.16 g/mol |
| Exact Mass | 967.27 |
| IUPAC Name | 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one |
| SMILES | CCCO[P@]1(=S)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@H](O1)[C@@H]2O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C |
| InChI | InChI=1S/C37H60FN5O12P2S2Si2/c1-11-14-47-57(59)49-18-26-15-27(50-31-12-13-39-20-40-31)16-29(26)52-56(45,58)48-19-30-33(54-61(24(6)7,25(8)9)55-60(46,22(2)3)23(4)5)34(53-57)37(51-30)43-17-28(38)32-35(43)41-21-42(10)36(32)44/h12-13,17,20-27,29-30,33-34,37,46H,11,14-16,18-19H2,1-10H3,(H,45,58)/t26-,27-,29+,30-,33-,34-,37-,56?,57+/m1/s1 |
| InChIKey | FVXBFTSLYIQZDM-WPMXPGNKSA-N |
| XLogP | 7.02 |
| TPSA | 189.13 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 61 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 968.16 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one (CID 162427053) is 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is CCCO[P@]1(=S)OC[C@H]2C[C@@H](Oc3ccncn3)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)n(C)cnc43)[C@H](O1)[C@@H]2O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FVXBFTSLYIQZDM-WPMXPGNKSA-N. The full InChI is InChI=1S/C37H60FN5O12P2S2Si2/c1-11-14-47-57(59)49-18-26-15-27(50-31-12-13-39-20-40-31)16-29(26)52-56(45,58)48-19-30-33(54-61(24(6)7,25(8)9)55-60(46,22(2)3)23(4)5)34(53-57)37(51-30)43-17-28(38)32-35(43)41-21-42(10)36(32)44/h12-13,17,20-27,29-30,33-34,37,46H,11,14-16,18-19H2,1-10H3,(H,45,58)/t26-,27-,29+,30-,33-,34-,37-,56?,57+/m1/s1.
What are the key properties of 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one?
5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 968.16 g/mol, XLogP of 7.02, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-[(1R,3S,6R,8R,10S,15R,17R,18R)-12-hydroxy-18-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxy-3-propoxy-8-pyrimidin-4-yloxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-3-methylpyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162427053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162427053 — identifiers, structure, computed properties (public domain)
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