potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide

C10H14F2KN3O4 — CID 156727396

IUPACpotassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
SMILESNc1ccn(C2OC(CO)[C@H](O)C2(F)F)c(=O)n1.[CH3-].[K+]
InChIInChI=1S/C9H11F2N3O4.CH3.K/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H3;/q;-1;+1/t4?,6-,7?;;/m0../s1
InChIKeyLTFSHAHIXUXJJO-PRDYJXBTSA-N
MW317.33 g/mol
LogP-3.83
Rot. Bonds2

About potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide

potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide (PubChem CID 156727396) has the molecular formula C10H14F2KN3O4 and a molecular weight of 317.33 g/mol. Its IUPAC name is potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide.

Molecular Properties

Compound Namepotassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
PubChem CID156727396
Molecular FormulaC10H14F2KN3O4
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Namepotassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
SMILESNc1ccn(C2OC(CO)[C@H](O)C2(F)F)c(=O)n1.[CH3-].[K+]
InChIInChI=1S/C9H11F2N3O4.CH3.K/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H3;/q;-1;+1/t4?,6-,7?;;/m0../s1
InChIKeyLTFSHAHIXUXJJO-PRDYJXBTSA-N
XLogP-3.83
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 5-3.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,4R,5R)-3,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54511500
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 158144637
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470

Frequently Asked Questions

What is the IUPAC name of potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide?
The IUPAC name of potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide (CID 156727396) is potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide.
What is the SMILES notation for potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide?
The canonical SMILES for potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide is Nc1ccn(C2OC(CO)[C@H](O)C2(F)F)c(=O)n1.[CH3-].[K+].
What is the InChIKey of potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide?
The InChIKey is LTFSHAHIXUXJJO-PRDYJXBTSA-N. The full InChI is InChI=1S/C9H11F2N3O4.CH3.K/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H3;/q;-1;+1/t4?,6-,7?;;/m0../s1.
What are the key properties of potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide?
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide has a molecular weight of 317.33 g/mol, XLogP of -3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide is sourced from PubChem (CID 156727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).