lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate

C9H13FLiN2O14P3 — CID 138376054

IUPAClithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
SMILESO=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.[Li+]
InChIInChI=1S/C9H14FN2O14P3.Li/c10-6-7(14)4(24-8(6)12-2-1-5(13)11-9(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyFHRNERNRCUCKNX-IAIGYFSYSA-M
MW492.06 g/mol
LogP-4.74
Rot. Bonds8

About lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate

lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 138376054) has the molecular formula C9H13FLiN2O14P3 and a molecular weight of 492.06 g/mol. Its IUPAC name is lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

Compound Namelithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
PubChem CID138376054
Molecular FormulaC9H13FLiN2O14P3
Molecular Weight492.06 g/mol
Exact Mass491.97
IUPAC Namelithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
SMILESO=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.[Li+]
InChIInChI=1S/C9H14FN2O14P3.Li/c10-6-7(14)4(24-8(6)12-2-1-5(13)11-9(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
InChIKeyFHRNERNRCUCKNX-IAIGYFSYSA-M
XLogP-4.74
TPSA247.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 5-4.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate with MolForge

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Related Compounds

disodium;[[[3,4-dihydroxy-5-(4-oxido-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 175687181
lithium [[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 162338376
dipotassium;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 170847412
disodium;[[(2R,5R)-3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 170844152
[[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699329
[[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174935633
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[(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
disodium;[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 133124988
disodium;[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
CID 46873240
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079

Frequently Asked Questions

What is the IUPAC name of lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?
The IUPAC name of lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate (CID 138376054) is lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate.
What is the SMILES notation for lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?
The canonical SMILES for lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate is O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1F.[Li+].
What is the InChIKey of lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?
The InChIKey is FHRNERNRCUCKNX-IAIGYFSYSA-M. The full InChI is InChI=1S/C9H14FN2O14P3.Li/c10-6-7(14)4(24-8(6)12-2-1-5(13)11-9(12)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18;/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H,11,13,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1.
What are the key properties of lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?
lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 492.06 g/mol, XLogP of -4.74, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 138376054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).