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

C98H150FN5O14 — CID 153328107

IUPAC[2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H150FN5O14/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-69-112-84-72-78(73-85(113-70-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)89(84)114-71-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)95(108)115-75-87(105)118-98(109)86(117-94(90(98)99)104-76-100-88-91(104)101-96(103-93(88)107)102-92(106)77(4)5)74-116-97(79-59-54-53-55-60-79,80-61-65-82(110-6)66-62-80)81-63-67-83(111-7)68-64-81/h53-55,59-68,72-73,76-77,86,90,94,109H,8-52,56-58,69-71,74-75H2,1-7H3,(H2,101,102,103,106,107)/t86-,90+,94-,98+/m1/s1
InChIKeyHOXQSSCICFSYMZ-DVACMTQGSA-N
MW1641.30 g/mol
LogP24.99
Rot. Bonds69

About [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (PubChem CID 153328107) has the molecular formula C98H150FN5O14 and a molecular weight of 1641.30 g/mol. Its IUPAC name is [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate
PubChem CID153328107
Molecular FormulaC98H150FN5O14
Molecular Weight1641.30 g/mol
Exact Mass1640.12
IUPAC Name[2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C98H150FN5O14/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-69-112-84-72-78(73-85(113-70-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)89(84)114-71-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)95(108)115-75-87(105)118-98(109)86(117-94(90(98)99)104-76-100-88-91(104)101-96(103-93(88)107)102-92(106)77(4)5)74-116-97(79-59-54-53-55-60-79,80-61-65-82(110-6)66-62-80)81-63-67-83(111-7)68-64-81/h53-55,59-68,72-73,76-77,86,90,94,109H,8-52,56-58,69-71,74-75H2,1-7H3,(H2,101,102,103,106,107)/t86-,90+,94-,98+/m1/s1
InChIKeyHOXQSSCICFSYMZ-DVACMTQGSA-N
XLogP24.99
TPSA230.11 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds69
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.30
LogP ≤ 524.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate (CID 153328107) is [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-2-oxoethyl] 3,4,5-trioctadecoxybenzoate?
The InChIKey is HOXQSSCICFSYMZ-DVACMTQGSA-N. The full InChI is InChI=1S/C98H150FN5O14/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-69-112-84-72-78(73-85(113-70-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)89(84)114-71-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)95(108)115-75-87(105)118-98(109)86(117-94(90(98)99)104-76-100-88-91(104)101-96(103-93(88)107)102-92(106)77(4)5)74-116-97(79-59-54-53-55-60-79,80-61-65-82(110-6)66-62-80)81-63-67-83(111-7)68-64-81/h53-55,59-68,72-73,76-77,86,90,94,109H,8-52,56-58,69-71,74-75H2,1-7H3,(H2,101,102,103,106,107)/t86-,90+,94-,98+/m1/s1.
What are the key properties of [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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 1641.30 g/mol, XLogP of 24.99, 69 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxy-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 153328107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).