4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one

C14H22FN3O5 — CID 174545877

IUPAC4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
SMILESCCCCC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(F)n1ccc(N)nc1=O
InChIInChI=1S/C14H22FN3O5/c1-2-3-4-6-13(22)11(20)9(8-19)23-14(13,15)18-7-5-10(16)17-12(18)21/h5,7,9,11,19-20,22H,2-4,6,8H2,1H3,(H2,16,17,21)/t9-,11-,13-,14+/m1/s1
InChIKeyOEALARDULVOWHO-IMJCEVDSSA-N
MW331.34 g/mol
LogP-0.53
Rot. Bonds6

About 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one (PubChem CID 174545877) has the molecular formula C14H22FN3O5 and a molecular weight of 331.34 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
PubChem CID174545877
Molecular FormulaC14H22FN3O5
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one
SMILESCCCCC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(F)n1ccc(N)nc1=O
InChIInChI=1S/C14H22FN3O5/c1-2-3-4-6-13(22)11(20)9(8-19)23-14(13,15)18-7-5-10(16)17-12(18)21/h5,7,9,11,19-20,22H,2-4,6,8H2,1H3,(H2,16,17,21)/t9-,11-,13-,14+/m1/s1
InChIKeyOEALARDULVOWHO-IMJCEVDSSA-N
XLogP-0.53
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,3R,4R,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)-3-pentyl-3-silyloxyoxolan-2-yl]pyrimidin-2-one
CID 173140089
4-amino-1-[(2S,3R,4R,5R)-3-butyl-2-dimethylsilyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 154293662
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidin-2-one
CID 154134137
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2,3-dimethyloxolan-2-yl]pyrimidin-2-one
CID 66824648
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
CID 69489086
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 175936809
[(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 150136971
4-amino-1-[(2S,3R,4S,5R)-2-(3,5-dimethylbenzoyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142660888
4-amino-1-[5-butyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 78137269
3-[(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N-dimethylpropanamide
CID 140569807
1-[(2S,3R,4S,5R)-2-acetyl-3-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 175757264
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one (CID 174545877) is 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one is CCCCC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(F)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is OEALARDULVOWHO-IMJCEVDSSA-N. The full InChI is InChI=1S/C14H22FN3O5/c1-2-3-4-6-13(22)11(20)9(8-19)23-14(13,15)18-7-5-10(16)17-12(18)21/h5,7,9,11,19-20,22H,2-4,6,8H2,1H3,(H2,16,17,21)/t9-,11-,13-,14+/m1/s1.
What are the key properties of 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 331.34 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4R,5R)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-pentyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 174545877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).