1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H18N2O7 — CID 67641068

IUPAC1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O7/c1-8-7-19(17(25)18-15(8)24)16-13(23)12(22)14(26-16)11(21)10(20)9-5-3-2-4-6-9/h2-7,11-14,16,21-23H,1H3,(H,18,24,25)/t11?,12-,13+,14+,16+/m0/s1
InChIKeyNEDNERFKAAQDPO-DFKKCSDESA-N
MW362.34 g/mol
LogP-1.29
Rot. Bonds4

About 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67641068) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID67641068
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O7/c1-8-7-19(17(25)18-15(8)24)16-13(23)12(22)14(26-16)11(21)10(20)9-5-3-2-4-6-9/h2-7,11-14,16,21-23H,1H3,(H,18,24,25)/t11?,12-,13+,14+,16+/m0/s1
InChIKeyNEDNERFKAAQDPO-DFKKCSDESA-N
XLogP-1.29
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67280439
2-[3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 43915124
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
1-(3,4-dihydroxy-5-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione;methane
CID 159058169
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxyethenyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 141033816
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
5-ethynyl-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18634666
(2S)-2-[(2R,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetamide
CID 7093307
(5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 57099576
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67641068) is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NEDNERFKAAQDPO-DFKKCSDESA-N. The full InChI is InChI=1S/C17H18N2O7/c1-8-7-19(17(25)18-15(8)24)16-13(23)12(22)14(26-16)11(21)10(20)9-5-3-2-4-6-9/h2-7,11-14,16,21-23H,1H3,(H,18,24,25)/t11?,12-,13+,14+,16+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 362.34 g/mol, XLogP of -1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67641068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).