1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione

C10H14Cl2FN2O7P — CID 118612367

IUPAC1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
SMILESC[C@@](O)([C@H](O)[C@@H](F)COP(=O)(Cl)Cl)[C@@H](O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H14Cl2FN2O7P/c1-10(20,7(17)5(13)4-22-23(11,12)21)8(18)15-3-2-6(16)14-9(15)19/h2-3,5,7-8,17-18,20H,4H2,1H3,(H,14,16,19)/t5-,7+,8+,10+/m0/s1
InChIKeyFVESCHYVFPMXQZ-LJHRJBCISA-N
MW395.11 g/mol
LogP0.08
Rot. Bonds7

About 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione

1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione (PubChem CID 118612367) has the molecular formula C10H14Cl2FN2O7P and a molecular weight of 395.11 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
PubChem CID118612367
Molecular FormulaC10H14Cl2FN2O7P
Molecular Weight395.11 g/mol
Exact Mass393.99
IUPAC Name1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
SMILESC[C@@](O)([C@H](O)[C@@H](F)COP(=O)(Cl)Cl)[C@@H](O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H14Cl2FN2O7P/c1-10(20,7(17)5(13)4-22-23(11,12)21)8(18)15-3-2-6(16)14-9(15)19/h2-3,5,7-8,17-18,20H,4H2,1H3,(H,14,16,19)/t5-,7+,8+,10+/m0/s1
InChIKeyFVESCHYVFPMXQZ-LJHRJBCISA-N
XLogP0.08
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.11
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione (CID 118612367) is 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione is C[C@@](O)([C@H](O)[C@@H](F)COP(=O)(Cl)Cl)[C@@H](O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione?
The InChIKey is FVESCHYVFPMXQZ-LJHRJBCISA-N. The full InChI is InChI=1S/C10H14Cl2FN2O7P/c1-10(20,7(17)5(13)4-22-23(11,12)21)8(18)15-3-2-6(16)14-9(15)19/h2-3,5,7-8,17-18,20H,4H2,1H3,(H,14,16,19)/t5-,7+,8+,10+/m0/s1.
What are the key properties of 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione?
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione has a molecular weight of 395.11 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).