[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

C25H21FN7O9P — CID 155511177

IUPAC[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m0/s1
InChIKeyXGTSAMZIYGBAIU-SXTNBDNLSA-N
MW613.46 g/mol
LogP1.86
Rot. Bonds8

About [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate

[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 155511177) has the molecular formula C25H21FN7O9P and a molecular weight of 613.46 g/mol. Its IUPAC name is [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Name[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID155511177
Molecular FormulaC25H21FN7O9P
Molecular Weight613.46 g/mol
Exact Mass613.11
IUPAC Name[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m0/s1
InChIKeyXGTSAMZIYGBAIU-SXTNBDNLSA-N
XLogP1.86
TPSA231.06 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.46
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 155511177) is [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is XGTSAMZIYGBAIU-SXTNBDNLSA-N. The full InChI is InChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m0/s1.
What are the key properties of [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate?
[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 613.46 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 155511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).