[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate

C10H12F3N2O8P — CID 68508456

IUPAC[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@](F)(C(F)(F)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H12F3N2O8P/c1-4-3-15(8(18)14-7(4)17)6-2-5(16)9(11,22-6)10(12,13)23-24(19,20)21/h3,5-6,16H,2H2,1H3,(H,14,17,18)(H2,19,20,21)/t5-,6+,9-/m0/s1
InChIKeyPNOFCQWAEYFUAH-MYINAIGISA-N
MW376.18 g/mol
LogP-0.51
Rot. Bonds4

About [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate

[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate (PubChem CID 68508456) has the molecular formula C10H12F3N2O8P and a molecular weight of 376.18 g/mol. Its IUPAC name is [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate
PubChem CID68508456
Molecular FormulaC10H12F3N2O8P
Molecular Weight376.18 g/mol
Exact Mass376.03
IUPAC Name[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](O)[C@@](F)(C(F)(F)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C10H12F3N2O8P/c1-4-3-15(8(18)14-7(4)17)6-2-5(16)9(11,22-6)10(12,13)23-24(19,20)21/h3,5-6,16H,2H2,1H3,(H,14,17,18)(H2,19,20,21)/t5-,6+,9-/m0/s1
InChIKeyPNOFCQWAEYFUAH-MYINAIGISA-N
XLogP-0.51
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-2-(ethoxymethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 102397517
[[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 69200333
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
CID 18531019
CID 18531019
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
CID 162744420
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254

Frequently Asked Questions

What is the IUPAC name of [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate?
The IUPAC name of [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate (CID 68508456) is [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate.
What is the SMILES notation for [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate?
The canonical SMILES for [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@](F)(C(F)(F)OP(=O)(O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate?
The InChIKey is PNOFCQWAEYFUAH-MYINAIGISA-N. The full InChI is InChI=1S/C10H12F3N2O8P/c1-4-3-15(8(18)14-7(4)17)6-2-5(16)9(11,22-6)10(12,13)23-24(19,20)21/h3,5-6,16H,2H2,1H3,(H,14,17,18)(H2,19,20,21)/t5-,6+,9-/m0/s1.
What are the key properties of [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate?
[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate has a molecular weight of 376.18 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate is sourced from PubChem (CID 68508456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).