[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN2O14P3 — CID 152784244

IUPAC[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C10H16FN2O14P3/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t5-,6?,7+,9-/m0/s1
InChIKeyRUKRVHYQIIURNV-FTTNTJTMSA-N
MW500.16 g/mol
LogP-1.22
Rot. Bonds8

About [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 152784244) has the molecular formula C10H16FN2O14P3 and a molecular weight of 500.16 g/mol. Its IUPAC name is [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID152784244
Molecular FormulaC10H16FN2O14P3
Molecular Weight500.16 g/mol
Exact Mass499.98
IUPAC Name[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2F)c(=O)[nH]c1=O
InChIInChI=1S/C10H16FN2O14P3/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t5-,6?,7+,9-/m0/s1
InChIKeyRUKRVHYQIIURNV-FTTNTJTMSA-N
XLogP-1.22
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.16
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[[(2R,3S,4R,5R)-4-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445176
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 172869593
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130406070
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
(2S)-3-[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-2-methylpropanoic acid
CID 157341453

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 152784244) is [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cn([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2F)c(=O)[nH]c1=O.
What is the InChIKey of [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RUKRVHYQIIURNV-FTTNTJTMSA-N. The full InChI is InChI=1S/C10H16FN2O14P3/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14H,3H2,1H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t5-,6?,7+,9-/m0/s1.
What are the key properties of [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 500.16 g/mol, XLogP of -1.22, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 152784244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).