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

C110H163F2N8O21P — CID 153328103

IUPAC[2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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](COP(=O)(OCCC#N)[C@@]3(O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3F)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C110H163F2N8O21P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-132-90-77-84(78-91(133-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)97(90)134-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)105(125)135-81-95(122)141-109(127)92(139-103(98(109)111)120-82-114-96-100(120)116-106(118-102(96)124)117-101(123)83(4)5)80-138-142(129,137-76-59-71-113)110(128)93(140-104(99(110)112)119-72-70-94(121)115-107(119)126)79-136-108(85-60-54-53-55-61-85,86-62-66-88(130-6)67-63-86)87-64-68-89(131-7)69-65-87/h53-55,60-70,72,77-78,82-83,92-93,98-99,103-104,127-128H,8-52,56-59,73-76,79-81H2,1-7H3,(H,115,121,126)(H2,116,117,118,123,124)/t92-,93-,98+,99+,103-,104-,109+,110+,142?/m1/s1
InChIKeyQGGCLLYIPCRKLM-ZWDGBGPCSA-N
MW2002.52 g/mol
LogP24.60
Rot. Bonds77

About [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 153328103) has the molecular formula C110H163F2N8O21P and a molecular weight of 2002.52 g/mol. Its IUPAC name is [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 CID153328103
Molecular FormulaC110H163F2N8O21P
Molecular Weight2002.52 g/mol
Exact Mass2001.16
IUPAC Name[2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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](COP(=O)(OCCC#N)[C@@]3(O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3F)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@@H]2F)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C110H163F2N8O21P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-132-90-77-84(78-91(133-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)97(90)134-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)105(125)135-81-95(122)141-109(127)92(139-103(98(109)111)120-82-114-96-100(120)116-106(118-102(96)124)117-101(123)83(4)5)80-138-142(129,137-76-59-71-113)110(128)93(140-104(99(110)112)119-72-70-94(121)115-107(119)126)79-136-108(85-60-54-53-55-61-85,86-62-66-88(130-6)67-63-86)87-64-68-89(131-7)69-65-87/h53-55,60-70,72,77-78,82-83,92-93,98-99,103-104,127-128H,8-52,56-59,73-76,79-81H2,1-7H3,(H,115,121,126)(H2,116,117,118,123,124)/t92-,93-,98+,99+,103-,104-,109+,110+,142?/m1/s1
InChIKeyQGGCLLYIPCRKLM-ZWDGBGPCSA-N
XLogP24.60
TPSA373.75 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds77
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.52
LogP ≤ 524.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 153328103) is [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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](COP(=O)(OCCC#N)[C@@]3(O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3F)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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 QGGCLLYIPCRKLM-ZWDGBGPCSA-N. The full InChI is InChI=1S/C110H163F2N8O21P/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56-73-132-90-77-84(78-91(133-74-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)97(90)134-75-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)105(125)135-81-95(122)141-109(127)92(139-103(98(109)111)120-82-114-96-100(120)116-106(118-102(96)124)117-101(123)83(4)5)80-138-142(129,137-76-59-71-113)110(128)93(140-104(99(110)112)119-72-70-94(121)115-107(119)126)79-136-108(85-60-54-53-55-61-85,86-62-66-88(130-6)67-63-86)87-64-68-89(131-7)69-65-87/h53-55,60-70,72,77-78,82-83,92-93,98-99,103-104,127-128H,8-52,56-59,73-76,79-81H2,1-7H3,(H,115,121,126)(H2,116,117,118,123,124)/t92-,93-,98+,99+,103-,104-,109+,110+,142?/m1/s1.
What are the key properties of [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 2002.52 g/mol, XLogP of 24.60, 77 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4S,5R)-2-[[[(2R,3S,4S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-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 153328103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).