1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione

C12H11FN2O6 — CID 163437926

IUPAC1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESC#CC1(O)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H11FN2O6/c1-3-11(19)8-12(20-8,5(2)16)21-9(11)15-4-6(13)7(17)14-10(15)18/h1,4-5,8-9,16,19H,2H3,(H,14,17,18)/t5-,8?,9-,11?,12?/m1/s1
InChIKeyAWBXOMHZTMUTBW-JUANLSGESA-N
MW298.23 g/mol
LogP-1.96
Rot. Bonds2

About 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione

1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 163437926) has the molecular formula C12H11FN2O6 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID163437926
Molecular FormulaC12H11FN2O6
Molecular Weight298.23 g/mol
Exact Mass298.06
IUPAC Name1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESC#CC1(O)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H11FN2O6/c1-3-11(19)8-12(20-8,5(2)16)21-9(11)15-4-6(13)7(17)14-10(15)18/h1,4-5,8-9,16,19H,2H3,(H,14,17,18)/t5-,8?,9-,11?,12?/m1/s1
InChIKeyAWBXOMHZTMUTBW-JUANLSGESA-N
XLogP-1.96
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(3R,5S)-4-chloro-4-ethynyl-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
CID 145393301
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 20605137
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
1-[(2R,3R,4S,6S)-3-acetyl-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 57190948
1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione (CID 163437926) is 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione is C#CC1(O)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is AWBXOMHZTMUTBW-JUANLSGESA-N. The full InChI is InChI=1S/C12H11FN2O6/c1-3-11(19)8-12(20-8,5(2)16)21-9(11)15-4-6(13)7(17)14-10(15)18/h1,4-5,8-9,16,19H,2H3,(H,14,17,18)/t5-,8?,9-,11?,12?/m1/s1.
What are the key properties of 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione?
1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 298.23 g/mol, XLogP of -1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-4-ethynyl-4-hydroxy-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 163437926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).