1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione

C12H14N2O4 — CID 175949882

IUPAC1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC[C@]1(n2ccc(=O)[nH]c2=O)CC[C@@H](CO)O1
InChIInChI=1S/C12H14N2O4/c1-2-5-12(6-3-9(8-15)18-12)14-7-4-10(16)13-11(14)17/h1,4,7,9,15H,3,5-6,8H2,(H,13,16,17)/t9-,12+/m0/s1
InChIKeyDWFNIPYHQGODDZ-JOYOIKCWSA-N
MW250.25 g/mol
LogP-0.62
Rot. Bonds3

About 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175949882) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID175949882
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC#CC[C@]1(n2ccc(=O)[nH]c2=O)CC[C@@H](CO)O1
InChIInChI=1S/C12H14N2O4/c1-2-5-12(6-3-9(8-15)18-12)14-7-4-10(16)13-11(14)17/h1,4,7,9,15H,3,5-6,8H2,(H,13,16,17)/t9-,12+/m0/s1
InChIKeyDWFNIPYHQGODDZ-JOYOIKCWSA-N
XLogP-0.62
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione (CID 175949882) is 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione is C#CC[C@]1(n2ccc(=O)[nH]c2=O)CC[C@@H](CO)O1.
What is the InChIKey of 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DWFNIPYHQGODDZ-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-5-12(6-3-9(8-15)18-12)14-7-4-10(16)13-11(14)17/h1,4,7,9,15H,3,5-6,8H2,(H,13,16,17)/t9-,12+/m0/s1.
What are the key properties of 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-5-(hydroxymethyl)-2-prop-2-ynyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175949882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).