2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one

C10H15FN4O3 — CID 90176457

IUPAC2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)N[C@H]1c1cnc(N)[nH]c1=O
InChIInChI=1S/C10H15FN4O3/c1-10(11)6(14-5(3-16)7(10)17)4-2-13-9(12)15-8(4)18/h2,5-7,14,16-17H,3H2,1H3,(H3,12,13,15,18)/t5-,6+,7-,10+/m1/s1
InChIKeyXWALSDNJDDPIGC-LGVNZDMBSA-N
MW258.25 g/mol
LogP-1.55
Rot. Bonds2

About 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one

2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one (PubChem CID 90176457) has the molecular formula C10H15FN4O3 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
PubChem CID90176457
Molecular FormulaC10H15FN4O3
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)N[C@H]1c1cnc(N)[nH]c1=O
InChIInChI=1S/C10H15FN4O3/c1-10(11)6(14-5(3-16)7(10)17)4-2-13-9(12)15-8(4)18/h2,5-7,14,16-17H,3H2,1H3,(H3,12,13,15,18)/t5-,6+,7-,10+/m1/s1
InChIKeyXWALSDNJDDPIGC-LGVNZDMBSA-N
XLogP-1.55
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one (CID 90176457) is 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one is C[C@@]1(F)[C@H](O)[C@@H](CO)N[C@H]1c1cnc(N)[nH]c1=O.
What is the InChIKey of 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
The InChIKey is XWALSDNJDDPIGC-LGVNZDMBSA-N. The full InChI is InChI=1S/C10H15FN4O3/c1-10(11)6(14-5(3-16)7(10)17)4-2-13-9(12)15-8(4)18/h2,5-7,14,16-17H,3H2,1H3,(H3,12,13,15,18)/t5-,6+,7-,10+/m1/s1.
What are the key properties of 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one?
2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one has a molecular weight of 258.25 g/mol, XLogP of -1.55, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 90176457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).