5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

C10H10N2O5 — CID 87523895

IUPAC5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@@H]2CO[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H10N2O5/c1-2-6-3-12(10(15)11-9(6)14)7-5-16-8(4-13)17-7/h1,3,7-8,13H,4-5H2,(H,11,14,15)/t7-,8-/m0/s1
InChIKeyNVJYVJXEABGRKL-YUMQZZPRSA-N
MW238.20 g/mol
LogP-1.62
Rot. Bonds2

About 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione

5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (PubChem CID 87523895) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
PubChem CID87523895
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@@H]2CO[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H10N2O5/c1-2-6-3-12(10(15)11-9(6)14)7-5-16-8(4-13)17-7/h1,3,7-8,13H,4-5H2,(H,11,14,15)/t7-,8-/m0/s1
InChIKeyNVJYVJXEABGRKL-YUMQZZPRSA-N
XLogP-1.62
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954
5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 18458117
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 15172860
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
5-(2H-furan-2-id-5-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione;yttrium
CID 89050890
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
5-ethynyl-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 87523760
5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 5270497
5-ethynyl-1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 18458152
1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 121487067
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
CID 153342045
CID 153342045

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (CID 87523895) is 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is C#Cc1cn([C@@H]2CO[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The InChIKey is NVJYVJXEABGRKL-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-2-6-3-12(10(15)11-9(6)14)7-5-16-8(4-13)17-7/h1,3,7-8,13H,4-5H2,(H,11,14,15)/t7-,8-/m0/s1.
What are the key properties of 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione has a molecular weight of 238.20 g/mol, XLogP of -1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87523895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).