3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C22H27N2O6PS2 — CID 149035811

IUPAC3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C22H27N2O6PS2/c1-13-10-19(29-18(13)12-28-31(32)30-15(3)16(4)33-31)23-11-14(2)20(25)24(22(23)27)21(26)17-8-6-5-7-9-17/h5-9,11,13,15-16,18-19H,10,12H2,1-4H3/t13-,15+,16-,18+,19+,31?/m0/s1
InChIKeyQGPKOJSZACYACJ-AQQMRPHVSA-N
MW510.57 g/mol
LogP3.71
Rot. Bonds5

About 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 149035811) has the molecular formula C22H27N2O6PS2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID149035811
Molecular FormulaC22H27N2O6PS2
Molecular Weight510.57 g/mol
Exact Mass510.10
IUPAC Name3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@H](C)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C22H27N2O6PS2/c1-13-10-19(29-18(13)12-28-31(32)30-15(3)16(4)33-31)23-11-14(2)20(25)24(22(23)27)21(26)17-8-6-5-7-9-17/h5-9,11,13,15-16,18-19H,10,12H2,1-4H3/t13-,15+,16-,18+,19+,31?/m0/s1
InChIKeyQGPKOJSZACYACJ-AQQMRPHVSA-N
XLogP3.71
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(2R,3S,5R)-2-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 150999983
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 50942260
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150980959
3-benzoyl-1-[4-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;3-benzoyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 159861003
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxyphosphinous acid
CID 102260396
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539
1-[(2R,4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoyl-5-methylpyrimidine-2,4-dione
CID 11113109
3-benzoyl-1-[(2R,4S,5R)-4-ethoxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 14179364
3-benzoyl-1-[4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 13387409

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 149035811) is 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](C)[C@@H](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QGPKOJSZACYACJ-AQQMRPHVSA-N. The full InChI is InChI=1S/C22H27N2O6PS2/c1-13-10-19(29-18(13)12-28-31(32)30-15(3)16(4)33-31)23-11-14(2)20(25)24(22(23)27)21(26)17-8-6-5-7-9-17/h5-9,11,13,15-16,18-19H,10,12H2,1-4H3/t13-,15+,16-,18+,19+,31?/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 510.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,4S,5S)-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 149035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).