5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one

C16H15F5N4O5 — CID 87983801

IUPAC5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cnc(=O)[nH]c1NNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5N4O5/c1-16(29)12(27)5(3-26)30-13(16)4-2-22-15(28)23-14(4)25-24-11-9(20)7(18)6(17)8(19)10(11)21/h2,5,12-13,24,26-27,29H,3H2,1H3,(H2,22,23,25,28)/t5-,12-,13+,16-/m1/s1
InChIKeyRCGIFLQJEXWUDG-FNBQXKGDSA-N
MW438.31 g/mol
LogP0.45
Rot. Bonds5

About 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one

5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one (PubChem CID 87983801) has the molecular formula C16H15F5N4O5 and a molecular weight of 438.31 g/mol. Its IUPAC name is 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one
PubChem CID87983801
Molecular FormulaC16H15F5N4O5
Molecular Weight438.31 g/mol
Exact Mass438.10
IUPAC Name5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cnc(=O)[nH]c1NNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H15F5N4O5/c1-16(29)12(27)5(3-26)30-13(16)4-2-22-15(28)23-14(4)25-24-11-9(20)7(18)6(17)8(19)10(11)21/h2,5,12-13,24,26-27,29H,3H2,1H3,(H2,22,23,25,28)/t5-,12-,13+,16-/m1/s1
InChIKeyRCGIFLQJEXWUDG-FNBQXKGDSA-N
XLogP0.45
TPSA139.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one (CID 87983801) is 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cnc(=O)[nH]c1NNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one?
The InChIKey is RCGIFLQJEXWUDG-FNBQXKGDSA-N. The full InChI is InChI=1S/C16H15F5N4O5/c1-16(29)12(27)5(3-26)30-13(16)4-2-22-15(28)23-14(4)25-24-11-9(20)7(18)6(17)8(19)10(11)21/h2,5,12-13,24,26-27,29H,3H2,1H3,(H2,22,23,25,28)/t5-,12-,13+,16-/m1/s1.
What are the key properties of 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one?
5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one has a molecular weight of 438.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 87983801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).