[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C8H13FN3O11P3S — CID 153435775

IUPAC[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2F)c(=S)n1
InChIInChI=1S/C8H13FN3O11P3S/c9-4-3-6(20-7(4)12-2-1-5(10)11-8(12)27)21-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,4,6-7H,3H2,(H,16,17)(H,18,19)(H2,10,11,27)(H2,13,14,15)/t4?,6-,7-/m1/s1
InChIKeyKTXKKBRDBXVCII-AMUJUKTHSA-N
MW471.19 g/mol
LogP1.12
Rot. Bonds7

About [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 153435775) has the molecular formula C8H13FN3O11P3S and a molecular weight of 471.19 g/mol. Its IUPAC name is [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID153435775
Molecular FormulaC8H13FN3O11P3S
Molecular Weight471.19 g/mol
Exact Mass470.95
IUPAC Name[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESNc1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2F)c(=S)n1
InChIInChI=1S/C8H13FN3O11P3S/c9-4-3-6(20-7(4)12-2-1-5(10)11-8(12)27)21-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,4,6-7H,3H2,(H,16,17)(H,18,19)(H2,10,11,27)(H2,13,14,15)/t4?,6-,7-/m1/s1
InChIKeyKTXKKBRDBXVCII-AMUJUKTHSA-N
XLogP1.12
TPSA212.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.19
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 154111650
[[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 87617315
[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003605
[[(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
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 126723858
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-cyclopropyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761527
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123206309
tetrasodium;tris((2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate);(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-olate
CID 71773956
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123882500

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 153435775) is [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2F)c(=S)n1.
What is the InChIKey of [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is KTXKKBRDBXVCII-AMUJUKTHSA-N. The full InChI is InChI=1S/C8H13FN3O11P3S/c9-4-3-6(20-7(4)12-2-1-5(10)11-8(12)27)21-25(16,17)23-26(18,19)22-24(13,14)15/h1-2,4,6-7H,3H2,(H,16,17)(H,18,19)(H2,10,11,27)(H2,13,14,15)/t4?,6-,7-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 471.19 g/mol, XLogP of 1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-4-fluorooxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 153435775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).