4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one

C15H20F2N6O3 — CID 123856148

IUPAC4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one
SMILES[H]/N=C1\CN(C[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)CCC1/C=N/[H]
InChIInChI=1S/C15H20F2N6O3/c16-15(17)12(24)10(7-22-3-1-8(5-18)9(19)6-22)26-13(15)23-4-2-11(20)21-14(23)25/h2,4-5,8,10,12-13,18-19,24H,1,3,6-7H2,(H2,20,21,25)/b18-5+,19-9+/t8?,10-,12-,13-/m1/s1
InChIKeyCMLFEIKXOUZSCT-UJMVLREQSA-N
MW370.36 g/mol
LogP-0.29
Rot. Bonds4

About 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 123856148) has the molecular formula C15H20F2N6O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID123856148
Molecular FormulaC15H20F2N6O3
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one
SMILES[H]/N=C1\CN(C[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)CCC1/C=N/[H]
InChIInChI=1S/C15H20F2N6O3/c16-15(17)12(24)10(7-22-3-1-8(5-18)9(19)6-22)26-13(15)23-4-2-11(20)21-14(23)25/h2,4-5,8,10,12-13,18-19,24H,1,3,6-7H2,(H2,20,21,25)/b18-5+,19-9+/t8?,10-,12-,13-/m1/s1
InChIKeyCMLFEIKXOUZSCT-UJMVLREQSA-N
XLogP-0.29
TPSA141.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2R,4R,5R)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350648
4-amino-1-[(2R,4R,5R)-5-(6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-ylmethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350659
4-amino-1-[(2R,4R,5R)-5-[(7,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 70350624
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
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-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]oxolan-2-yl]pyrimidin-2-one
CID 70350673
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
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one (CID 123856148) is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one is [H]/N=C1\CN(C[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)CCC1/C=N/[H].
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is CMLFEIKXOUZSCT-UJMVLREQSA-N. The full InChI is InChI=1S/C15H20F2N6O3/c16-15(17)12(24)10(7-22-3-1-8(5-18)9(19)6-22)26-13(15)23-4-2-11(20)21-14(23)25/h2,4-5,8,10,12-13,18-19,24H,1,3,6-7H2,(H2,20,21,25)/b18-5+,19-9+/t8?,10-,12-,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 370.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[(3-imino-4-methanimidoylpiperidin-1-yl)methyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 123856148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).