4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one

C9H12FN3O4 — CID 11776614

IUPAC4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
SMILESC[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C9H12FN3O4/c1-4-8(17-6(3-14)16-4)13-2-5(10)7(11)12-9(13)15/h2,4,6,8,14H,3H2,1H3,(H2,11,12,15)/t4-,6-,8+/m1/s1
InChIKeyBPAKRANPRUCNIH-DVZGVGDCSA-N
MW245.21 g/mol
LogP-0.78
Rot. Bonds2

About 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one

4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one (PubChem CID 11776614) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
PubChem CID11776614
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one
SMILESC[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C9H12FN3O4/c1-4-8(17-6(3-14)16-4)13-2-5(10)7(11)12-9(13)15/h2,4,6,8,14H,3H2,1H3,(H2,11,12,15)/t4-,6-,8+/m1/s1
InChIKeyBPAKRANPRUCNIH-DVZGVGDCSA-N
XLogP-0.78
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-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
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
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
[(2R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 58434493
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one (CID 11776614) is 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one is C[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one?
The InChIKey is BPAKRANPRUCNIH-DVZGVGDCSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-4-8(17-6(3-14)16-4)13-2-5(10)7(11)12-9(13)15/h2,4,6,8,14H,3H2,1H3,(H2,11,12,15)/t4-,6-,8+/m1/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one has a molecular weight of 245.21 g/mol, XLogP of -0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2R,4S,5R)-2-(hydroxymethyl)-5-methyl-1,3-dioxolan-4-yl]pyrimidin-2-one is sourced from PubChem (CID 11776614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).