9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione

C16H13F2N5O5 — CID 9372935

IUPAC9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione
SMILESC[C@@H](C(=O)c1ccc(F)c(F)c1)n1c([N+](=O)[O-])nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C16H13F2N5O5/c1-7(12(24)8-4-5-9(17)10(18)6-8)22-13-11(19-15(22)23(27)28)14(25)21(3)16(26)20(13)2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyOVQVCDFULXYITG-ZETCQYMHSA-N
MW393.31 g/mol
LogP1.06
Rot. Bonds4

About 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione

9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione (PubChem CID 9372935) has the molecular formula C16H13F2N5O5 and a molecular weight of 393.31 g/mol. Its IUPAC name is 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione
PubChem CID9372935
Molecular FormulaC16H13F2N5O5
Molecular Weight393.31 g/mol
Exact Mass393.09
IUPAC Name9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione
SMILESC[C@@H](C(=O)c1ccc(F)c(F)c1)n1c([N+](=O)[O-])nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C16H13F2N5O5/c1-7(12(24)8-4-5-9(17)10(18)6-8)22-13-11(19-15(22)23(27)28)14(25)21(3)16(26)20(13)2/h4-7H,1-3H3/t7-/m0/s1
InChIKeyOVQVCDFULXYITG-ZETCQYMHSA-N
XLogP1.06
TPSA122.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-nitro-9-[2-oxo-2-(4-propylphenyl)ethyl]purine-2,6-dione
CID 9358629
4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
CID 66084368
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
CID 86786828
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 43797080
1-(3,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62930219
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 104959387
1-(3,4-difluorophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103356850

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The IUPAC name of 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione (CID 9372935) is 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione.
What is the SMILES notation for 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The canonical SMILES for 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione is C[C@@H](C(=O)c1ccc(F)c(F)c1)n1c([N+](=O)[O-])nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione?
The InChIKey is OVQVCDFULXYITG-ZETCQYMHSA-N. The full InChI is InChI=1S/C16H13F2N5O5/c1-7(12(24)8-4-5-9(17)10(18)6-8)22-13-11(19-15(22)23(27)28)14(25)21(3)16(26)20(13)2/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione?
9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione has a molecular weight of 393.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1,3-dimethyl-8-nitropurine-2,6-dione is sourced from PubChem (CID 9372935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).