1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione

C12H10N2O3 — CID 15216841

IUPAC1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C#C
InChIInChI=1S/C12H10N2O3/c1-3-8-7-11(17-9(8)4-2)14-6-5-10(15)13-12(14)16/h1-2,5-6,8-9,11H,7H2,(H,13,15,16)/t8-,9+,11+/m0/s1
InChIKeyNXKTYMVVRGZKGJ-IQJOONFLSA-N
MW230.22 g/mol
LogP-0.29
Rot. Bonds1

About 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 15216841) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID15216841
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C#C
InChIInChI=1S/C12H10N2O3/c1-3-8-7-11(17-9(8)4-2)14-6-5-10(15)13-12(14)16/h1-2,5-6,8-9,11H,7H2,(H,13,15,16)/t8-,9+,11+/m0/s1
InChIKeyNXKTYMVVRGZKGJ-IQJOONFLSA-N
XLogP-0.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(3R,3aR,5R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 5326138
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10989600
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10612740
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carbaldehyde;iridium
CID 169252384
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
1-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 582840

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione (CID 15216841) is 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione is C#C[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C#C.
What is the InChIKey of 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NXKTYMVVRGZKGJ-IQJOONFLSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-3-8-7-11(17-9(8)4-2)14-6-5-10(15)13-12(14)16/h1-2,5-6,8-9,11H,7H2,(H,13,15,16)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 230.22 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S)-4,5-diethynyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 15216841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).