azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C9H18N3O13P3 — CID 75409925

IUPACazanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C9H15N2O13P3.H3N/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16);1H3/t6-,8+;/m0./s1
InChIKeyKTLVWHILYZFAOA-QDOHZIMISA-N
MW469.17 g/mol
LogP-0.70
Rot. Bonds8

About azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 75409925) has the molecular formula C9H18N3O13P3 and a molecular weight of 469.17 g/mol. Its IUPAC name is azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Nameazanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID75409925
Molecular FormulaC9H18N3O13P3
Molecular Weight469.17 g/mol
Exact Mass469.01
IUPAC Nameazanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C9H15N2O13P3.H3N/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16);1H3/t6-,8+;/m0./s1
InChIKeyKTLVWHILYZFAOA-QDOHZIMISA-N
XLogP-0.70
TPSA263.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

tetralithium;[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 155889710
[2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy-hydroxyphosphoryl] methyl hydrogen phosphate
CID 123726760
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,5S)-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70849208
[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126586763
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[[(2S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487661
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 57365175
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206

Frequently Asked Questions

What is the IUPAC name of azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 75409925) is azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is O=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O2)c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is KTLVWHILYZFAOA-QDOHZIMISA-N. The full InChI is InChI=1S/C9H15N2O13P3.H3N/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16;/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16);1H3/t6-,8+;/m0./s1.
What are the key properties of azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 469.17 g/mol, XLogP of -0.70, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 75409925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).