5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione

C29H27FN2O5S — CID 175677701

IUPAC5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2S[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27FN2O5S/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-25-24(33)16-26(38-25)32-17-23(30)27(34)31-28(32)35/h2-15,17,24-26,33H,16,18H2,1H3,(H,31,34,35)/t24-,25+,26+/m0/s1
InChIKeyGHUOYTOKSJRGCB-JIMJEQGWSA-N
MW534.61 g/mol
LogP4.06
Rot. Bonds8

About 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175677701) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID175677701
Molecular FormulaC29H27FN2O5S
Molecular Weight534.61 g/mol
Exact Mass534.16
IUPAC Name5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2S[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27FN2O5S/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-25-24(33)16-26(38-25)32-17-23(30)27(34)31-28(32)35/h2-15,17,24-26,33H,16,18H2,1H3,(H,31,34,35)/t24-,25+,26+/m0/s1
InChIKeyGHUOYTOKSJRGCB-JIMJEQGWSA-N
XLogP4.06
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
5-fluoro-1-[(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10722410
1-[(1S,2S,3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-fluoro-4-hydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 10437794
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methyl 2-methylpropyl carbonate
CID 71738718
5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46236787
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 102518731
1-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10745415
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
[(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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione (CID 175677701) is 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2S[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is GHUOYTOKSJRGCB-JIMJEQGWSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-36-22-14-12-21(13-15-22)29(19-8-4-2-5-9-19,20-10-6-3-7-11-20)37-18-25-24(33)16-26(38-25)32-17-23(30)27(34)31-28(32)35/h2-15,17,24-26,33H,16,18H2,1H3,(H,31,34,35)/t24-,25+,26+/m0/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 534.61 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175677701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).