1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H28N4O11 — CID 174230718

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O6.C10H14N2O5/c1-4(13)8-6(15)7(16)9(18-8)12-3-2-5(14)11-10(12)17;1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h2-4,6-9,13,15-16H,1H3,(H,11,14,17);3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t4?,6-,7+,8+,9+;6-,7+,8+/m00/s1
InChIKeyNYKGDTBVFPIKJI-OWHXUACMSA-N
MW500.46 g/mol
LogP-3.98
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174230718) has the molecular formula C20H28N4O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174230718
Molecular FormulaC20H28N4O11
Molecular Weight500.46 g/mol
Exact Mass500.18
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCC(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O6.C10H14N2O5/c1-4(13)8-6(15)7(16)9(18-8)12-3-2-5(14)11-10(12)17;1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h2-4,6-9,13,15-16H,1H3,(H,11,14,17);3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t4?,6-,7+,8+,9+;6-,7+,8+/m00/s1
InChIKeyNYKGDTBVFPIKJI-OWHXUACMSA-N
XLogP-3.98
TPSA229.33 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 42612254
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2R,3R,4S,5S)-3-hydroxy-4-(1-hydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118465861
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1,3-dioxolane;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 66763834
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;isothiocyanic acid
CID 172815455

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174230718) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NYKGDTBVFPIKJI-OWHXUACMSA-N. The full InChI is InChI=1S/C10H14N2O6.C10H14N2O5/c1-4(13)8-6(15)7(16)9(18-8)12-3-2-5(14)11-10(12)17;1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h2-4,6-9,13,15-16H,1H3,(H,11,14,17);3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t4?,6-,7+,8+,9+;6-,7+,8+/m00/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 500.46 g/mol, XLogP of -3.98, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174230718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).