4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

C14H20FN3O9 — CID 141164748

IUPAC4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@]2([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H20FN3O9/c15-4-1-18(13(25)17-12(4)16)14(10(24)8(22)6(3-20)27-14)11-9(23)7(21)5(2-19)26-11/h1,5-11,19-24H,2-3H2,(H2,16,17,25)/t5-,6+,7-,8+,9+,10+,11-,14-/m0/s1
InChIKeyGCAGWQWECSSGEF-YNZDCPQISA-N
MW393.32 g/mol
LogP-4.79
Rot. Bonds4

About 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 141164748) has the molecular formula C14H20FN3O9 and a molecular weight of 393.32 g/mol. Its IUPAC name is 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID141164748
Molecular FormulaC14H20FN3O9
Molecular Weight393.32 g/mol
Exact Mass393.12
IUPAC Name4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@]2([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C14H20FN3O9/c15-4-1-18(13(25)17-12(4)16)14(10(24)8(22)6(3-20)27-14)11-9(23)7(21)5(2-19)26-11/h1,5-11,19-24H,2-3H2,(H2,16,17,25)/t5-,6+,7-,8+,9+,10+,11-,14-/m0/s1
InChIKeyGCAGWQWECSSGEF-YNZDCPQISA-N
XLogP-4.79
TPSA200.75 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500393.32
LogP ≤ 5-4.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

1-[(2S,3R,4S,5R)-2-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 69227302
1-[(2S,3R,4S,5R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 142657549
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-fluoro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methylamino)oxolan-2-yl]pyrimidin-2-one
CID 69036348
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-1-[(2R,3S,4R,5R)-2-benzoyl-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70004236
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
1-[(2R,3S,4R,5R,6R)-3-acetyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 57110454
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
4-amino-1-[(2S,3R,4S,5R)-2-[(3S,4R,5R)-6-chloro-5-(difluoromethyl)-4-fluoro-3,5-dihydroxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 175117921
4-amino-5-[(E)-but-2-enyl]-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70562905

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one (CID 141164748) is 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@]2([C@H]3O[C@@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is GCAGWQWECSSGEF-YNZDCPQISA-N. The full InChI is InChI=1S/C14H20FN3O9/c15-4-1-18(13(25)17-12(4)16)14(10(24)8(22)6(3-20)27-14)11-9(23)7(21)5(2-19)26-11/h1,5-11,19-24H,2-3H2,(H2,16,17,25)/t5-,6+,7-,8+,9+,10+,11-,14-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 393.32 g/mol, XLogP of -4.79, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3R,4S,5R)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 141164748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).