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

C11H15FN3O14P3 — CID 90445159

IUPAC[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN3O14P3/c1-11(4-13)7(16)6(27-9(11)15-2-5(12)8(17)14-10(15)18)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,6-7,9,16H,3H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t6-,7-,9-,11-/m1/s1
InChIKeyONFUWOUPFAZDMR-LUQPRHOASA-N
MW525.17 g/mol
LogP-1.19
Rot. Bonds8

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

[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90445159) has the molecular formula C11H15FN3O14P3 and a molecular weight of 525.17 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90445159
Molecular FormulaC11H15FN3O14P3
Molecular Weight525.17 g/mol
Exact Mass524.98
IUPAC Name[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H15FN3O14P3/c1-11(4-13)7(16)6(27-9(11)15-2-5(12)8(17)14-10(15)18)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,6-7,9,16H,3H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t6-,7-,9-,11-/m1/s1
InChIKeyONFUWOUPFAZDMR-LUQPRHOASA-N
XLogP-1.19
TPSA267.93 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280932
[[(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
[[(2R,3S,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138473656
[[4-ethynyl-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123334891
[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159037807
[[(2R,5R)-4-fluoro-5-(6-fluoro-3,5-dioxo-1,2,4-triazin-2-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280935
[[(2R,3S,5R)-4-ethynyl-3-fluoro-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449792
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159289692
[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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90445159) is [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(C#N)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ONFUWOUPFAZDMR-LUQPRHOASA-N. The full InChI is InChI=1S/C11H15FN3O14P3/c1-11(4-13)7(16)6(27-9(11)15-2-5(12)8(17)14-10(15)18)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,6-7,9,16H,3H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t6-,7-,9-,11-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 525.17 g/mol, XLogP of -1.19, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90445159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).