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

C12H16FN3O4 — CID 163285121

IUPAC1-[(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
SMILESC[C@H]1O[C@@H]([15n]2cc(F)c(N)[15n][13c]2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16FN3O4/c1-5-7-8(20-12(2,3)19-7)10(18-5)16-4-6(13)9(14)15-11(16)17/h4-5,7-8,10H,1-3H3,(H2,14,15,17)/t5-,7-,8-,10-/m1/s1/i11+1,15+1,16+1
InChIKeyXXYNQHIPVNHJFE-XVKCNZIASA-N
MW288.25 g/mol
LogP0.40
Rot. Bonds1

About 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

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 (PubChem CID 163285121) has the molecular formula C12H16FN3O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163285121
Molecular FormulaC12H16FN3O4
Molecular Weight288.25 g/mol
Exact Mass288.11
IUPAC Name1-[(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
SMILESC[C@H]1O[C@@H]([15n]2cc(F)c(N)[15n][13c]2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H16FN3O4/c1-5-7-8(20-12(2,3)19-7)10(18-5)16-4-6(13)9(14)15-11(16)17/h4-5,7-8,10H,1-3H3,(H2,14,15,17)/t5-,7-,8-,10-/m1/s1/i11+1,15+1,16+1
InChIKeyXXYNQHIPVNHJFE-XVKCNZIASA-N
XLogP0.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-5-fluoro-1-[(4R,5R)-5-(2-hydroxy-1-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 143839204
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 70880345
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 11776614
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 11089514
4-amino-5-fluoro-1-(3-fluoro-4-hydroxy-5-methyl-3-prop-1-ynyloxolan-2-yl)pyrimidin-2-one;methanol
CID 145393137
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
4-amino-5-fluoro-1-[(2R,3S,4R,5S)-3-fluoro-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 170387838
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
pentyl N-[1-[(4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate;pentyl N-[1-[(2R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-hydroxy-2-oxopyrimidin-4-yl]carbamate
CID 162224378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1O[C@@H]([15n]2cc(F)c(N)[15n][13c]2=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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?
The InChIKey is XXYNQHIPVNHJFE-XVKCNZIASA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-5-7-8(20-12(2,3)19-7)10(18-5)16-4-6(13)9(14)15-11(16)17/h4-5,7-8,10H,1-3H3,(H2,14,15,17)/t5-,7-,8-,10-/m1/s1/i11+1,15+1,16+1.
What are the key properties of 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?
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 has a molecular weight of 288.25 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163285121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).