3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal

C12H14N2O7 — CID 88658414

IUPAC3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
SMILESO=CC=C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C12H14N2O7/c15-5-1-3-12(20)7(6-16)21-10(9(12)18)14-4-2-8(17)13-11(14)19/h1-5,7,9-10,16,18,20H,6H2,(H,13,17,19)/t7-,9+,10-,12+/m1/s1
InChIKeyHAIVQVONLCEHSP-LZDMXVKQSA-N
MW298.25 g/mol
LogP-2.73
Rot. Bonds4

About 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal

3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal (PubChem CID 88658414) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
PubChem CID88658414
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
SMILESO=CC=C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C12H14N2O7/c15-5-1-3-12(20)7(6-16)21-10(9(12)18)14-4-2-8(17)13-11(14)19/h1-5,7,9-10,16,18,20H,6H2,(H,13,17,19)/t7-,9+,10-,12+/m1/s1
InChIKeyHAIVQVONLCEHSP-LZDMXVKQSA-N
XLogP-2.73
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-2.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid
CID 138471013
1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140973491
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione
CID 67636389
[[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid
CID 152756225
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[(3S)-3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171699529

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal?
The IUPAC name of 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal (CID 88658414) is 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal.
What is the SMILES notation for 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal?
The canonical SMILES for 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal is O=CC=C[C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O.
What is the InChIKey of 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal?
The InChIKey is HAIVQVONLCEHSP-LZDMXVKQSA-N. The full InChI is InChI=1S/C12H14N2O7/c15-5-1-3-12(20)7(6-16)21-10(9(12)18)14-4-2-8(17)13-11(14)19/h1-5,7,9-10,16,18,20H,6H2,(H,13,17,19)/t7-,9+,10-,12+/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal?
3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal has a molecular weight of 298.25 g/mol, XLogP of -2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal is sourced from PubChem (CID 88658414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).