2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde

C14H16N2O7 — CID 90175875

IUPAC2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde
SMILESC#C[C@@]1(O)[C@H](OC)[C@@H](COCC=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H16N2O7/c1-3-14(20)11(21-2)9(8-22-7-6-17)23-12(14)16-5-4-10(18)15-13(16)19/h1,4-6,9,11-12,20H,7-8H2,2H3,(H,15,18,19)/t9-,11-,12-,14-/m1/s1
InChIKeyMIBXPJTZCDUIIZ-XIDUGBJDSA-N
MW324.29 g/mol
LogP-1.97
Rot. Bonds6

About 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde

2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde (PubChem CID 90175875) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde
PubChem CID90175875
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde
SMILESC#C[C@@]1(O)[C@H](OC)[C@@H](COCC=O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H16N2O7/c1-3-14(20)11(21-2)9(8-22-7-6-17)23-12(14)16-5-4-10(18)15-13(16)19/h1,4-6,9,11-12,20H,7-8H2,2H3,(H,15,18,19)/t9-,11-,12-,14-/m1/s1
InChIKeyMIBXPJTZCDUIIZ-XIDUGBJDSA-N
XLogP-1.97
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 130425924
(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-methyloxolane-2-carbaldehyde
CID 118594364
(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-(2-oxoethyl)oxolane-3-carbaldehyde
CID 121314821
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
CID 102222535
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 122453708
1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101236673
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde?
The IUPAC name of 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde (CID 90175875) is 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde.
What is the SMILES notation for 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde?
The canonical SMILES for 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde is C#C[C@@]1(O)[C@H](OC)[C@@H](COCC=O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde?
The InChIKey is MIBXPJTZCDUIIZ-XIDUGBJDSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-3-14(20)11(21-2)9(8-22-7-6-17)23-12(14)16-5-4-10(18)15-13(16)19/h1,4-6,9,11-12,20H,7-8H2,2H3,(H,15,18,19)/t9-,11-,12-,14-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde?
2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde has a molecular weight of 324.29 g/mol, XLogP of -1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxy-3-methoxyoxolan-2-yl]methoxy]acetaldehyde is sourced from PubChem (CID 90175875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).