[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate

C10H13FN2O12P2S — CID 159323685

IUPAC[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OP(=O)(O)O)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN2O12P2S/c11-10(3-23-27(21,22)25-26(18,19)20)6(16)5(15)8(24-10)13-1-4(2-14)7(17)12-9(13)28/h1-2,5-6,8,15-16H,3H2,(H,21,22)(H,12,17,28)(H2,18,19,20)/t5-,6+,8-,10-/m1/s1/i3D2,8D
InChIKeyKVVMTXXWQVGZEW-AONBSPJHSA-N
MW469.25 g/mol
LogP-1.14
Rot. Bonds7

About [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate

[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate (PubChem CID 159323685) has the molecular formula C10H13FN2O12P2S and a molecular weight of 469.25 g/mol. Its IUPAC name is [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
PubChem CID159323685
Molecular FormulaC10H13FN2O12P2S
Molecular Weight469.25 g/mol
Exact Mass468.98
IUPAC Name[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
SMILES[2H]C([2H])(OP(=O)(O)OP(=O)(O)O)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN2O12P2S/c11-10(3-23-27(21,22)25-26(18,19)20)6(16)5(15)8(24-10)13-1-4(2-14)7(17)12-9(13)28/h1-2,5-6,8,15-16H,3H2,(H,21,22)(H,12,17,28)(H2,18,19,20)/t5-,6+,8-,10-/m1/s1/i3D2,8D
InChIKeyKVVMTXXWQVGZEW-AONBSPJHSA-N
XLogP-1.14
TPSA217.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157405772
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
CID 157422702
1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxyiodanuidyloxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 163779643
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde;1-[(2R,3R,4S,5S)-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244332
1-[(2R,3R,4S,5S)-2-deuterio-5-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 162244333
[[(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
[[5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23448712
[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 161025528
[(2R,4R,5R)-5-deuterio-2-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 159794927
[dideuterio-[(2R,4R,5R)-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-hydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate
CID 160997388
[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153341987
[[(2R,4R,5R)-5-deuterio-2-fluoro-4-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,4R,5R)-5-deuterio-2-fluoro-4-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,4R,5R)-2-fluoro-4-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,4R,5R)-2-fluoro-4-hydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159662179

Frequently Asked Questions

What is the IUPAC name of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?
The IUPAC name of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate (CID 159323685) is [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate.
What is the SMILES notation for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?
The canonical SMILES for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate is [2H]C([2H])(OP(=O)(O)OP(=O)(O)O)[C@@]1(F)O[C@@]([2H])(n2cc(C=O)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.
What is the InChIKey of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?
The InChIKey is KVVMTXXWQVGZEW-AONBSPJHSA-N. The full InChI is InChI=1S/C10H13FN2O12P2S/c11-10(3-23-27(21,22)25-26(18,19)20)6(16)5(15)8(24-10)13-1-4(2-14)7(17)12-9(13)28/h1-2,5-6,8,15-16H,3H2,(H,21,22)(H,12,17,28)(H2,18,19,20)/t5-,6+,8-,10-/m1/s1/i3D2,8D.
What are the key properties of [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate?
[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate has a molecular weight of 469.25 g/mol, XLogP of -1.14, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphono hydrogen phosphate is sourced from PubChem (CID 159323685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).