1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione

C19H20N2O5 — CID 121487508

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCc1ccccc1
InChIInChI=1S/C19H20N2O5/c22-12-16-15(23)10-17(26-16)21-11-14(18(24)20-19(21)25)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11,15-17,22-23H,4,8,10,12H2,(H,20,24,25)/t15-,16+,17+/m0/s1
InChIKeyBKQLFPAHEZLQDX-GVDBMIGSSA-N
MW356.38 g/mol
LogP0.16
Rot. Bonds4

About 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione (PubChem CID 121487508) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
PubChem CID121487508
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCc1ccccc1
InChIInChI=1S/C19H20N2O5/c22-12-16-15(23)10-17(26-16)21-11-14(18(24)20-19(21)25)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11,15-17,22-23H,4,8,10,12H2,(H,20,24,25)/t15-,16+,17+/m0/s1
InChIKeyBKQLFPAHEZLQDX-GVDBMIGSSA-N
XLogP0.16
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101060454
ethane;2-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl thiohypoiodite
CID 144630074
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione (CID 121487508) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#CCCc1ccccc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione?
The InChIKey is BKQLFPAHEZLQDX-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-12-16-15(23)10-17(26-16)21-11-14(18(24)20-19(21)25)9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11,15-17,22-23H,4,8,10,12H2,(H,20,24,25)/t15-,16+,17+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione has a molecular weight of 356.38 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 121487508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).