1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione

C23H24N2O6 — CID 101335357

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(Cc3cccc(OCc4ccccc4)c3)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24N2O6/c1-14-19(26)20(27)22(31-14)25-12-17(21(28)24-23(25)29)10-16-8-5-9-18(11-16)30-13-15-6-3-2-4-7-15/h2-9,11-12,14,19-20,22,26-27H,10,13H2,1H3,(H,24,28,29)/t14-,19-,20-,22-/m1/s1
InChIKeyZIBYBCYVBAWORT-TXUCAZNCSA-N
MW424.45 g/mol
LogP1.35
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 101335357) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID101335357
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESC[C@H]1O[C@@H](n2cc(Cc3cccc(OCc4ccccc4)c3)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H24N2O6/c1-14-19(26)20(27)22(31-14)25-12-17(21(28)24-23(25)29)10-16-8-5-9-18(11-16)30-13-15-6-3-2-4-7-15/h2-9,11-12,14,19-20,22,26-27H,10,13H2,1H3,(H,24,28,29)/t14-,19-,20-,22-/m1/s1
InChIKeyZIBYBCYVBAWORT-TXUCAZNCSA-N
XLogP1.35
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-methyl-3-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 142642622
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
6-hydroxy-1-(2-hydroxyethoxymethyl)-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 5287741
2-aminoacetic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67362589
5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 57273373
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
1-[(2R,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-(1-phenyltriazol-4-yl)pyrimidine-2,4-dione
CID 118005141
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione (CID 101335357) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione is C[C@H]1O[C@@H](n2cc(Cc3cccc(OCc4ccccc4)c3)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is ZIBYBCYVBAWORT-TXUCAZNCSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-14-19(26)20(27)22(31-14)25-12-17(21(28)24-23(25)29)10-16-8-5-9-18(11-16)30-13-15-6-3-2-4-7-15/h2-9,11-12,14,19-20,22,26-27H,10,13H2,1H3,(H,24,28,29)/t14-,19-,20-,22-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 424.45 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 101335357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).