5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

C12H14N2O4 — CID 5270497

IUPAC5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2CC(O)[C@@H](CO)C2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10?/m1/s1
InChIKeyOFNUFFYMOSNFTB-MGRQHWMJSA-N
MW250.25 g/mol
LogP-1.18
Rot. Bonds2

About 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione

5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (PubChem CID 5270497) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
PubChem CID5270497
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2CC(O)[C@@H](CO)C2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10?/m1/s1
InChIKeyOFNUFFYMOSNFTB-MGRQHWMJSA-N
XLogP-1.18
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 87523760
5-ethynyl-1-[(1S,3R,4S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 18458152
5-ethenyl-1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 68634145
1-[(1R,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6479189
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 87409650
methyl (E)-3-[1-[3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enoate
CID 14410821
1-[(1R,3S,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097532
1-[3-amino-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 14097531
1-[(1R,4R)-3-(18F)fluoro-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 158344832

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione (CID 5270497) is 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is C#Cc1cn([C@H]2CC(O)[C@@H](CO)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
The InChIKey is OFNUFFYMOSNFTB-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10?/m1/s1.
What are the key properties of 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione?
5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of -1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(1R,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 5270497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).