[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

C11H17ClFN2O14P3 — CID 118126529

IUPAC[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(O)OP(=O)(OC)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O
InChIInChI=1S/C11H17ClFN2O14P3/c1-24-30(19,20)28-32(23,25-2)29-31(21,22)26-5-6-8(17)11(12,13)9(27-6)15-4-3-7(16)14-10(15)18/h3-4,6,8-9,17H,5H2,1-2H3,(H,19,20)(H,21,22)(H,14,16,18)/t6-,8-,9-,11+,32?/m1/s1
InChIKeyBKYCIKHUNHQATC-PBYRPRFMSA-N
MW548.63 g/mol
LogP0.35
Rot. Bonds10

About [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate

[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (PubChem CID 118126529) has the molecular formula C11H17ClFN2O14P3 and a molecular weight of 548.63 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
PubChem CID118126529
Molecular FormulaC11H17ClFN2O14P3
Molecular Weight548.63 g/mol
Exact Mass547.96
IUPAC Name[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate
SMILESCOP(=O)(O)OP(=O)(OC)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O
InChIInChI=1S/C11H17ClFN2O14P3/c1-24-30(19,20)28-32(23,25-2)29-31(21,22)26-5-6-8(17)11(12,13)9(27-6)15-4-3-7(16)14-10(15)18/h3-4,6,8-9,17H,5H2,1-2H3,(H,19,20)(H,21,22)(H,14,16,18)/t6-,8-,9-,11+,32?/m1/s1
InChIKeyBKYCIKHUNHQATC-PBYRPRFMSA-N
XLogP0.35
TPSA222.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate with MolForge

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Related Compounds

[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
1-[(2R,3S,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 134243545
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 118019511
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91754658
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118125899
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methoxyphosphoryl] methyl phosphate
CID 88939636
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate
CID 89095830
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159870977
propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
CID 123583456

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate (CID 118126529) is [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is COP(=O)(O)OP(=O)(OC)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Cl)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
The InChIKey is BKYCIKHUNHQATC-PBYRPRFMSA-N. The full InChI is InChI=1S/C11H17ClFN2O14P3/c1-24-30(19,20)28-32(23,25-2)29-31(21,22)26-5-6-8(17)11(12,13)9(27-6)15-4-3-7(16)14-10(15)18/h3-4,6,8-9,17H,5H2,1-2H3,(H,19,20)(H,21,22)(H,14,16,18)/t6-,8-,9-,11+,32?/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate?
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate has a molecular weight of 548.63 g/mol, XLogP of 0.35, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate is sourced from PubChem (CID 118126529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).