4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid

C13H17F2N3O7 — CID 70392421

IUPAC4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
SMILESNc1ccn([C@@H]2O[C@H](COC(O)CCC(=O)O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C13H17F2N3O7/c14-13(15)10(22)6(5-24-9(21)2-1-8(19)20)25-11(13)18-4-3-7(16)17-12(18)23/h3-4,6,9-11,21-22H,1-2,5H2,(H,19,20)(H2,16,17,23)/t6-,9?,10?,11-/m1/s1
InChIKeyWYZDABFRSMCARC-XLMFWOJCSA-N
MW365.29 g/mol
LogP-1.08
Rot. Bonds7

About 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid

4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid (PubChem CID 70392421) has the molecular formula C13H17F2N3O7 and a molecular weight of 365.29 g/mol. Its IUPAC name is 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
PubChem CID70392421
Molecular FormulaC13H17F2N3O7
Molecular Weight365.29 g/mol
Exact Mass365.10
IUPAC Name4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
SMILESNc1ccn([C@@H]2O[C@H](COC(O)CCC(=O)O)C(O)C2(F)F)c(=O)n1
InChIInChI=1S/C13H17F2N3O7/c14-13(15)10(22)6(5-24-9(21)2-1-8(19)20)25-11(13)18-4-3-7(16)17-12(18)23/h3-4,6,9-11,21-22H,1-2,5H2,(H,19,20)(H2,16,17,23)/t6-,9?,10?,11-/m1/s1
InChIKeyWYZDABFRSMCARC-XLMFWOJCSA-N
XLogP-1.08
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
CID 11525773
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
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
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,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid?
The IUPAC name of 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid (CID 70392421) is 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid is Nc1ccn([C@@H]2O[C@H](COC(O)CCC(=O)O)C(O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid?
The InChIKey is WYZDABFRSMCARC-XLMFWOJCSA-N. The full InChI is InChI=1S/C13H17F2N3O7/c14-13(15)10(22)6(5-24-9(21)2-1-8(19)20)25-11(13)18-4-3-7(16)17-12(18)23/h3-4,6,9-11,21-22H,1-2,5H2,(H,19,20)(H2,16,17,23)/t6-,9?,10?,11-/m1/s1.
What are the key properties of 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid?
4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid has a molecular weight of 365.29 g/mol, XLogP of -1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid is sourced from PubChem (CID 70392421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).