[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate

C42H43FN2O13 — CID 20632020

IUPAC[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate
SMILESCOc1ccc(C(OCCc2c(C(=O)OC[C@H]3O[C@@H](n4cc(F)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc(OC)c(OC)c2OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43FN2O13/c1-51-27-15-11-25(12-16-27)42(24-9-7-6-8-10-24,26-13-17-28(52-2)18-14-26)57-20-19-29-30(21-32(53-3)37(55-5)36(29)54-4)40(49)56-23-33-34(46)35(47)39(58-33)45-22-31(43)38(48)44-41(45)50/h6-18,21-22,33-35,39,46-47H,19-20,23H2,1-5H3,(H,44,48,50)/t33-,34-,35-,39-/m1/s1
InChIKeyFFHBALYKQFBSIN-QZHHCZDESA-N
MW802.81 g/mol
LogP3.75
Rot. Bonds16

About [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate (PubChem CID 20632020) has the molecular formula C42H43FN2O13 and a molecular weight of 802.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate
PubChem CID20632020
Molecular FormulaC42H43FN2O13
Molecular Weight802.81 g/mol
Exact Mass802.27
IUPAC Name[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate
SMILESCOc1ccc(C(OCCc2c(C(=O)OC[C@H]3O[C@@H](n4cc(F)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc(OC)c(OC)c2OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43FN2O13/c1-51-27-15-11-25(12-16-27)42(24-9-7-6-8-10-24,26-13-17-28(52-2)18-14-26)57-20-19-29-30(21-32(53-3)37(55-5)36(29)54-4)40(49)56-23-33-34(46)35(47)39(58-33)45-22-31(43)38(48)44-41(45)50/h6-18,21-22,33-35,39,46-47H,19-20,23H2,1-5H3,(H,44,48,50)/t33-,34-,35-,39-/m1/s1
InChIKeyFFHBALYKQFBSIN-QZHHCZDESA-N
XLogP3.75
TPSA186.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.81
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 21185496
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,6-dimethoxybenzoate
CID 57307799
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 25228406
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 96568104
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione
CID 175677701
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
1-[3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14352037
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 14539823
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 10136124

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate (CID 20632020) is [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate is COc1ccc(C(OCCc2c(C(=O)OC[C@H]3O[C@@H](n4cc(F)c(=O)[nH]c4=O)[C@H](O)[C@@H]3O)cc(OC)c(OC)c2OC)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate?
The InChIKey is FFHBALYKQFBSIN-QZHHCZDESA-N. The full InChI is InChI=1S/C42H43FN2O13/c1-51-27-15-11-25(12-16-27)42(24-9-7-6-8-10-24,26-13-17-28(52-2)18-14-26)57-20-19-29-30(21-32(53-3)37(55-5)36(29)54-4)40(49)56-23-33-34(46)35(47)39(58-33)45-22-31(43)38(48)44-41(45)50/h6-18,21-22,33-35,39,46-47H,19-20,23H2,1-5H3,(H,44,48,50)/t33-,34-,35-,39-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate?
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate has a molecular weight of 802.81 g/mol, XLogP of 3.75, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 20632020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).