tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C10H11F2N2Na4O13P3 — CID 175896856

IUPACtetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H15F2N2O13P3.4Na/c1-5-3-14(9(16)13-8(5)15)7-2-6(11)10(12,25-7)4-24-29(20,21)27-30(22,23)26-28(17,18)19;;;;/h3,6-7H,2,4H2,1H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19);;;;/q;4*+1/p-4/t6-,7+,10+;;;;/m0..../s1
InChIKeyPFXGPFXQVFCAPX-OXEZCXMJSA-J
MW590.08 g/mol
LogP-14.40
Rot. Bonds8

About tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 175896856) has the molecular formula C10H11F2N2Na4O13P3 and a molecular weight of 590.08 g/mol. Its IUPAC name is tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID175896856
Molecular FormulaC10H11F2N2Na4O13P3
Molecular Weight590.08 g/mol
Exact Mass589.90
IUPAC Nametetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCc1cn([C@H]2C[C@H](F)[C@@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H15F2N2O13P3.4Na/c1-5-3-14(9(16)13-8(5)15)7-2-6(11)10(12,25-7)4-24-29(20,21)27-30(22,23)26-28(17,18)19;;;;/h3,6-7H,2,4H2,1H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19);;;;/q;4*+1/p-4/t6-,7+,10+;;;;/m0..../s1
InChIKeyPFXGPFXQVFCAPX-OXEZCXMJSA-J
XLogP-14.40
TPSA235.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 5-14.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 168886330
[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 168886375
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174066454
tetrasodium;[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-oxidophosphoryl] phosphate
CID 172874745
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 168886402
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 174066446
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
tetralithium;[[[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323169
[6-aminohexoxy(oxido)phosphoryl] [[[[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 148543083

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 175896856) is tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is Cc1cn([C@H]2C[C@H](F)[C@@](F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is PFXGPFXQVFCAPX-OXEZCXMJSA-J. The full InChI is InChI=1S/C10H15F2N2O13P3.4Na/c1-5-3-14(9(16)13-8(5)15)7-2-6(11)10(12,25-7)4-24-29(20,21)27-30(22,23)26-28(17,18)19;;;;/h3,6-7H,2,4H2,1H3,(H,20,21)(H,22,23)(H,13,15,16)(H2,17,18,19);;;;/q;4*+1/p-4/t6-,7+,10+;;;;/m0..../s1.
What are the key properties of tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 590.08 g/mol, XLogP of -14.40, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 175896856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).