[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate

C15H20N3O6P — CID 166670156

IUPAC[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3cccc(CN)c3c2=O)O1
InChIInChI=1S/C15H20N3O6P/c1-22-25(20,21)23-8-11-5-6-13(24-11)18-9-17-12-4-2-3-10(7-16)14(12)15(18)19/h2-4,9,11,13H,5-8,16H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyJQGSZSVFPDFIPN-WCQYABFASA-N
MW369.31 g/mol
LogP1.30
Rot. Bonds6

About [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate

[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 166670156) has the molecular formula C15H20N3O6P and a molecular weight of 369.31 g/mol. Its IUPAC name is [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID166670156
Molecular FormulaC15H20N3O6P
Molecular Weight369.31 g/mol
Exact Mass369.11
IUPAC Name[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3cccc(CN)c3c2=O)O1
InChIInChI=1S/C15H20N3O6P/c1-22-25(20,21)23-8-11-5-6-13(24-11)18-9-17-12-4-2-3-10(7-16)14(12)15(18)19/h2-4,9,11,13H,5-8,16H2,1H3,(H,20,21)/t11-,13+/m0/s1
InChIKeyJQGSZSVFPDFIPN-WCQYABFASA-N
XLogP1.30
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,5S)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]quinazolin-4-one
CID 166670310
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 146511040
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
CID 174083697
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate (CID 166670156) is [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3cccc(CN)c3c2=O)O1.
What is the InChIKey of [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is JQGSZSVFPDFIPN-WCQYABFASA-N. The full InChI is InChI=1S/C15H20N3O6P/c1-22-25(20,21)23-8-11-5-6-13(24-11)18-9-17-12-4-2-3-10(7-16)14(12)15(18)19/h2-4,9,11,13H,5-8,16H2,1H3,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate?
[(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 369.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[5-(aminomethyl)-4-oxoquinazolin-3-yl]oxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 166670156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).