1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C14H22N2O8 — CID 87185138

IUPAC1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC(C)COOC1C(O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O8/c1-7-4-16(14(20)15-12(7)19)13-11(10(18)9(5-17)23-13)24-22-6-8(2)21-3/h4,8-11,13,17-18H,5-6H2,1-3H3,(H,15,19,20)/t8?,9-,10?,11?,13-/m0/s1
InChIKeyVFNOKYRERUJXKS-ZZIBBXFZSA-N
MW346.34 g/mol
LogP-1.55
Rot. Bonds7

About 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 87185138) has the molecular formula C14H22N2O8 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID87185138
Molecular FormulaC14H22N2O8
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Name1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOC(C)COOC1C(O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H22N2O8/c1-7-4-16(14(20)15-12(7)19)13-11(10(18)9(5-17)23-13)24-22-6-8(2)21-3/h4,8-11,13,17-18H,5-6H2,1-3H3,(H,15,19,20)/t8?,9-,10?,11?,13-/m0/s1
InChIKeyVFNOKYRERUJXKS-ZZIBBXFZSA-N
XLogP-1.55
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3S)-3-methoxybutan-2-yl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67961716
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118262425
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(1R,2R)-2-methoxycyclopentyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70853068

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 87185138) is 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC(C)COOC1C(O)[C@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is VFNOKYRERUJXKS-ZZIBBXFZSA-N. The full InChI is InChI=1S/C14H22N2O8/c1-7-4-16(14(20)15-12(7)19)13-11(10(18)9(5-17)23-13)24-22-6-8(2)21-3/h4,8-11,13,17-18H,5-6H2,1-3H3,(H,15,19,20)/t8?,9-,10?,11?,13-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 346.34 g/mol, XLogP of -1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxypropylperoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87185138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).