1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

C13H17FN2O5 — CID 71527739

IUPAC1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C13H17FN2O5/c1-13(2)20-9-6(5-17)3-8(10(9)21-13)16-4-7(14)11(18)15-12(16)19/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,19)/t6-,8-,9-,10+/m1/s1
InChIKeyQJRIPGQMQQSMDB-QQRDMOCMSA-N
MW300.29 g/mol
LogP-0.25
Rot. Bonds2

About 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 71527739) has the molecular formula C13H17FN2O5 and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID71527739
Molecular FormulaC13H17FN2O5
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H]2O1
InChIInChI=1S/C13H17FN2O5/c1-13(2)20-9-6(5-17)3-8(10(9)21-13)16-4-7(14)11(18)15-12(16)19/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,19)/t6-,8-,9-,10+/m1/s1
InChIKeyQJRIPGQMQQSMDB-QQRDMOCMSA-N
XLogP-0.25
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 58492809
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67910696
5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
CID 102087265
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
1-[(3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-fluoropyrimidine-2,4-dione
CID 52916335
2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
CID 58570921
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
5-fluoro-1-[(4R,6R)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclododecane]-4-yl]pyrimidine-2,4-dione
CID 118447987
1-[(2R,4S,5S)-5-ethyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 170212957
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (CID 71527739) is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](n3cc(F)c(=O)[nH]c3=O)[C@@H]2O1.
What is the InChIKey of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is QJRIPGQMQQSMDB-QQRDMOCMSA-N. The full InChI is InChI=1S/C13H17FN2O5/c1-13(2)20-9-6(5-17)3-8(10(9)21-13)16-4-7(14)11(18)15-12(16)19/h4,6,8-10,17H,3,5H2,1-2H3,(H,15,18,19)/t6-,8-,9-,10+/m1/s1.
What are the key properties of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 300.29 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 71527739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).