1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one

C11H12FN3O5 — CID 58226952

IUPAC1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESC[C@]12C(=O)OC[C@H]1OC(n1cc(F)c(N)nc1=O)C2O
InChIInChI=1S/C11H12FN3O5/c1-11-5(3-19-9(11)17)20-8(6(11)16)15-2-4(12)7(13)14-10(15)18/h2,5-6,8,16H,3H2,1H3,(H2,13,14,18)/t5-,6?,8?,11+/m1/s1
InChIKeyCZHWWHKZBXCUOU-RIHKPUGDSA-N
MW285.23 g/mol
LogP-1.21
Rot. Bonds1

About 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one

1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 58226952) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID58226952
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESC[C@]12C(=O)OC[C@H]1OC(n1cc(F)c(N)nc1=O)C2O
InChIInChI=1S/C11H12FN3O5/c1-11-5(3-19-9(11)17)20-8(6(11)16)15-2-4(12)7(13)14-10(15)18/h2,5-6,8,16H,3H2,1H3,(H2,13,14,18)/t5-,6?,8?,11+/m1/s1
InChIKeyCZHWWHKZBXCUOU-RIHKPUGDSA-N
XLogP-1.21
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 101272655
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
4-amino-5-fluoro-1-[(2S,5R)-4-hydroxy-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 69266686
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol
CID 145393137
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 118296178

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one (CID 58226952) is 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one is C[C@]12C(=O)OC[C@H]1OC(n1cc(F)c(N)nc1=O)C2O.
What is the InChIKey of 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is CZHWWHKZBXCUOU-RIHKPUGDSA-N. The full InChI is InChI=1S/C11H12FN3O5/c1-11-5(3-19-9(11)17)20-8(6(11)16)15-2-4(12)7(13)14-10(15)18/h2,5-6,8,16H,3H2,1H3,(H2,13,14,18)/t5-,6?,8?,11+/m1/s1.
What are the key properties of 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 285.23 g/mol, XLogP of -1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 58226952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).