[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

C77H132FN5O12 — CID 153328102

IUPAC[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@@]2(O)[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H132FN5O12/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-90-64-57-63(75(88)93-60-67(85)95-77(89)66(59-84)94-74(70(77)78)83-61-79-68-71(83)80-76(82-73(68)87)81-72(86)62(4)5)58-65(91-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)69(64)92-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h57-58,61-62,66,70,74,84,89H,6-56,59-60H2,1-5H3,(H2,80,81,82,86,87)/t66-,70+,74-,77+/m1/s1
InChIKeyAQKQJINMIZFGNB-WSIIFIPFSA-N
MW1338.92 g/mol
LogP19.95
Rot. Bonds62

About [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate

[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328102) has the molecular formula C77H132FN5O12 and a molecular weight of 1338.92 g/mol. Its IUPAC name is [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.

Molecular Properties

Compound Name[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
PubChem CID153328102
Molecular FormulaC77H132FN5O12
Molecular Weight1338.92 g/mol
Exact Mass1337.99
IUPAC Name[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@@]2(O)[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H132FN5O12/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-90-64-57-63(75(88)93-60-67(85)95-77(89)66(59-84)94-74(70(77)78)83-61-79-68-71(83)80-76(82-73(68)87)81-72(86)62(4)5)58-65(91-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)69(64)92-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h57-58,61-62,66,70,74,84,89H,6-56,59-60H2,1-5H3,(H2,80,81,82,86,87)/t66-,70+,74-,77+/m1/s1
InChIKeyAQKQJINMIZFGNB-WSIIFIPFSA-N
XLogP19.95
TPSA222.65 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.92
LogP ≤ 519.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The IUPAC name of [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (CID 153328102) is [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate.
What is the SMILES notation for [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The canonical SMILES for [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OCC(=O)O[C@@]2(O)[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The InChIKey is AQKQJINMIZFGNB-WSIIFIPFSA-N. The full InChI is InChI=1S/C77H132FN5O12/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-90-64-57-63(75(88)93-60-67(85)95-77(89)66(59-84)94-74(70(77)78)83-61-79-68-71(83)80-76(82-73(68)87)81-72(86)62(4)5)58-65(91-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)69(64)92-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h57-58,61-62,66,70,74,84,89H,6-56,59-60H2,1-5H3,(H2,80,81,82,86,87)/t66-,70+,74-,77+/m1/s1.
What are the key properties of [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
[2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate has a molecular weight of 1338.92 g/mol, XLogP of 19.95, 62 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4S,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate is sourced from PubChem (CID 153328102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).