6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one

C11H16F2N3O4+ — CID 139044316

IUPAC6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESC[C@@]1(CO)[C@@H](CO)O[C@H]([n+]2ccc(N)[nH]c2=O)C1(F)F
InChIInChI=1S/C11H15F2N3O4/c1-10(5-18)6(4-17)20-8(11(10,12)13)16-3-2-7(14)15-9(16)19/h2-3,6,8,17-18H,4-5H2,1H3,(H2,14,15,19)/p+1/t6-,8+,10-/m1/s1
InChIKeyNYUCHPAEOWZQRD-KDILMLJESA-O
MW292.26 g/mol
LogP-1.23
Rot. Bonds3

About 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one

6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one (PubChem CID 139044316) has the molecular formula C11H16F2N3O4+ and a molecular weight of 292.26 g/mol. Its IUPAC name is 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one.

Molecular Properties

Compound Name6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one
PubChem CID139044316
Molecular FormulaC11H16F2N3O4+
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one
SMILESC[C@@]1(CO)[C@@H](CO)O[C@H]([n+]2ccc(N)[nH]c2=O)C1(F)F
InChIInChI=1S/C11H15F2N3O4/c1-10(5-18)6(4-17)20-8(11(10,12)13)16-3-2-7(14)15-9(16)19/h2-3,6,8,17-18H,4-5H2,1H3,(H2,14,15,19)/p+1/t6-,8+,10-/m1/s1
InChIKeyNYUCHPAEOWZQRD-KDILMLJESA-O
XLogP-1.23
TPSA112.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The IUPAC name of 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one (CID 139044316) is 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one.
What is the SMILES notation for 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The canonical SMILES for 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one is C[C@@]1(CO)[C@@H](CO)O[C@H]([n+]2ccc(N)[nH]c2=O)C1(F)F.
What is the InChIKey of 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
The InChIKey is NYUCHPAEOWZQRD-KDILMLJESA-O. The full InChI is InChI=1S/C11H15F2N3O4/c1-10(5-18)6(4-17)20-8(11(10,12)13)16-3-2-7(14)15-9(16)19/h2-3,6,8,17-18H,4-5H2,1H3,(H2,14,15,19)/p+1/t6-,8+,10-/m1/s1.
What are the key properties of 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one?
6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one has a molecular weight of 292.26 g/mol, XLogP of -1.23, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2S,4R,5S)-3,3-difluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-1H-pyrimidin-3-ium-2-one is sourced from PubChem (CID 139044316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).