1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H30N2O6 — CID 87661339

IUPAC1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOOC[C@H]1O[C@](n2cc(C)c(=O)[nH]c2=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C30H30N2O6/c1-21-19-32(28(35)31-27(21)34)29(18-25(33)26(38-29)20-37-36-2)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,33H,18,20H2,1-2H3,(H,31,34,35)/t25-,26+,29-/m0/s1
InChIKeyJWKMDCBKGBDVKK-HFASVGIHSA-N
MW514.58 g/mol
LogP3.26
Rot. Bonds8

About 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 87661339) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID87661339
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOOC[C@H]1O[C@](n2cc(C)c(=O)[nH]c2=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C30H30N2O6/c1-21-19-32(28(35)31-27(21)34)29(18-25(33)26(38-29)20-37-36-2)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,33H,18,20H2,1-2H3,(H,31,34,35)/t25-,26+,29-/m0/s1
InChIKeyJWKMDCBKGBDVKK-HFASVGIHSA-N
XLogP3.26
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70211174
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459
1-[(2S,4S,5R)-4-hydroxy-5-(methoxymethyl)-2-(tritylamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68841145
1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87180538
1-[(2S,4S,5R)-2-benzhydrylsulfanyl-4-hydroxy-5-[(4-methoxyphenoxy)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139937885
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 154351156
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
3-[[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
CID 155649573
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 87661339) is 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione is COOC[C@H]1O[C@](n2cc(C)c(=O)[nH]c2=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JWKMDCBKGBDVKK-HFASVGIHSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-21-19-32(28(35)31-27(21)34)29(18-25(33)26(38-29)20-37-36-2)30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-26,33H,18,20H2,1-2H3,(H,31,34,35)/t25-,26+,29-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 514.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87661339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).