1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C12H16N2O6 — CID 20839642

IUPAC1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC/C=C\OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6/c1-2-5-19-6-7-9(16)10(17)11(20-7)14-4-3-8(15)13-12(14)18/h2-5,7,9-11,16-17H,6H2,1H3,(H,13,15,18)/b5-2-/t7-,9-,10+,11-/m1/s1
InChIKeyNDWAALGTTHZSPX-QDEHICFHSA-N
MW284.27 g/mol
LogP-1.29
Rot. Bonds4

About 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 20839642) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID20839642
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC/C=C\OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6/c1-2-5-19-6-7-9(16)10(17)11(20-7)14-4-3-8(15)13-12(14)18/h2-5,7,9-11,16-17H,6H2,1H3,(H,13,15,18)/b5-2-/t7-,9-,10+,11-/m1/s1
InChIKeyNDWAALGTTHZSPX-QDEHICFHSA-N
XLogP-1.29
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-prop-1-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 57224035
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 20839642) is 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is C/C=C\OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NDWAALGTTHZSPX-QDEHICFHSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-2-5-19-6-7-9(16)10(17)11(20-7)14-4-3-8(15)13-12(14)18/h2-5,7,9-11,16-17H,6H2,1H3,(H,13,15,18)/b5-2-/t7-,9-,10+,11-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 284.27 g/mol, XLogP of -1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(Z)-prop-1-enoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 20839642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).