1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C30H42N4O11 — CID 160521099

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccccc1COCC1(C)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C21H30N2O6.C9H12N2O5/c1-13(2)15-7-5-4-6-14(15)10-28-12-21(3)11-23(20(27)22-19(21)26)18-8-16(25)17(9-24)29-18;12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h4-7,13,16-18,24-25H,8-12H2,1-3H3,(H,22,26,27);1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t16-,17+,18+,21?;5-,6+,8+/m00/s1
InChIKeyQUGVFYKPBBUZKI-URUOLGSVSA-N
MW634.68 g/mol
LogP-0.47
Rot. Bonds9

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 160521099) has the molecular formula C30H42N4O11 and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID160521099
Molecular FormulaC30H42N4O11
Molecular Weight634.68 g/mol
Exact Mass634.29
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)c1ccccc1COCC1(C)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C21H30N2O6.C9H12N2O5/c1-13(2)15-7-5-4-6-14(15)10-28-12-21(3)11-23(20(27)22-19(21)26)18-8-16(25)17(9-24)29-18;12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h4-7,13,16-18,24-25H,8-12H2,1-3H3,(H,22,26,27);1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t16-,17+,18+,21?;5-,6+,8+/m00/s1
InChIKeyQUGVFYKPBBUZKI-URUOLGSVSA-N
XLogP-0.47
TPSA212.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-(phenylmethoxymethyl)-1,3-diazinane-2,4-dione
CID 67113799
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
1-[(2R,4S,5R)-5-[[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54029606
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 70535707
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 160521099) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)c1ccccc1COCC1(C)CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O.O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is QUGVFYKPBBUZKI-URUOLGSVSA-N. The full InChI is InChI=1S/C21H30N2O6.C9H12N2O5/c1-13(2)15-7-5-4-6-14(15)10-28-12-21(3)11-23(20(27)22-19(21)26)18-8-16(25)17(9-24)29-18;12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h4-7,13,16-18,24-25H,8-12H2,1-3H3,(H,22,26,27);1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t16-,17+,18+,21?;5-,6+,8+/m00/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 634.68 g/mol, XLogP of -0.47, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-[(2-propan-2-ylphenyl)methoxymethyl]-1,3-diazinane-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 160521099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).