[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C12H16FN3O9P2 — CID 164882131

IUPAC[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC#Cc1cn([C@@]2(C)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C12H16FN3O9P2/c1-3-8-6-16(10(17)15-9(8)14)11(2)4-5-12(13,24-11)7-23-27(21,22)25-26(18,19)20/h1,6H,4-5,7H2,2H3,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t11-,12+/m1/s1
InChIKeyOAYLJMQAEXAQNU-NEPJUHHUSA-N
MW427.22 g/mol
LogP0.18
Rot. Bonds6

About [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 164882131) has the molecular formula C12H16FN3O9P2 and a molecular weight of 427.22 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID164882131
Molecular FormulaC12H16FN3O9P2
Molecular Weight427.22 g/mol
Exact Mass427.03
IUPAC Name[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESC#Cc1cn([C@@]2(C)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
InChIInChI=1S/C12H16FN3O9P2/c1-3-8-6-16(10(17)15-9(8)14)11(2)4-5-12(13,24-11)7-23-27(21,22)25-26(18,19)20/h1,6H,4-5,7H2,2H3,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t11-,12+/m1/s1
InChIKeyOAYLJMQAEXAQNU-NEPJUHHUSA-N
XLogP0.18
TPSA183.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-5-ethynyl-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 164881953
[[(2S,3R,4S,5S)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46833783
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176809478
[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881879
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176809450
[[5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139033227
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[[(2R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-ethynyl-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449853
[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366203
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
[(2R,3S,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 166559447

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 164882131) is [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is C#Cc1cn([C@@]2(C)CC[C@@](F)(COP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.
What is the InChIKey of [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is OAYLJMQAEXAQNU-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16FN3O9P2/c1-3-8-6-16(10(17)15-9(8)14)11(2)4-5-12(13,24-11)7-23-27(21,22)25-26(18,19)20/h1,6H,4-5,7H2,2H3,(H,21,22)(H2,14,15,17)(H2,18,19,20)/t11-,12+/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 427.22 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-5-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 164882131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).