[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N3O14P3 — CID 170014744

IUPAC[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNOc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H16N3O14P3/c10-24-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-28(18,19)26-29(20,21)25-27(15,16)17/h1-2,5-6,8,13H,3-4,10H2,(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyUKNYAIRADLLYKB-UHFFFAOYSA-N
MW483.16 g/mol
LogP-1.51
Rot. Bonds9

About [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 170014744) has the molecular formula C9H16N3O14P3 and a molecular weight of 483.16 g/mol. Its IUPAC name is [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID170014744
Molecular FormulaC9H16N3O14P3
Molecular Weight483.16 g/mol
Exact Mass482.98
IUPAC Name[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNOc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C9H16N3O14P3/c10-24-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-28(18,19)26-29(20,21)25-27(15,16)17/h1-2,5-6,8,13H,3-4,10H2,(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyUKNYAIRADLLYKB-UHFFFAOYSA-N
XLogP-1.51
TPSA259.42 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
lithium [[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 171035873
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dibromomethyl]phosphonic acid
CID 134163703
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
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72699252
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334

Frequently Asked Questions

What is the IUPAC name of [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 170014744) is [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NOc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is UKNYAIRADLLYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O14P3/c10-24-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-28(18,19)26-29(20,21)25-27(15,16)17/h1-2,5-6,8,13H,3-4,10H2,(H,18,19)(H,20,21)(H2,15,16,17).
What are the key properties of [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 483.16 g/mol, XLogP of -1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170014744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).