[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

C19H18N5O7P — CID 155736870

IUPAC[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ncco4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C19H18N5O7P/c20-19-15(2-1-6-24(19)12-30-32(25,26)27)16-9-14(23-31-16)8-13-3-4-17(22-10-13)29-11-18-21-5-7-28-18/h1-7,9-10,20H,8,11-12H2,(H2,25,26,27)
InChIKeyKFGIETMUNPQQEH-UHFFFAOYSA-N
MW459.36 g/mol
LogP1.20
Rot. Bonds9

About [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate

[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (PubChem CID 155736870) has the molecular formula C19H18N5O7P and a molecular weight of 459.36 g/mol. Its IUPAC name is [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
PubChem CID155736870
Molecular FormulaC19H18N5O7P
Molecular Weight459.36 g/mol
Exact Mass459.09
IUPAC Name[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
SMILESNc1c(-c2cc(Cc3ccc(OCc4ncco4)nc3)no2)ccc[n+]1COP(=O)([O-])O
InChIInChI=1S/C19H18N5O7P/c20-19-15(2-1-6-24(19)12-30-32(25,26)27)16-9-14(23-31-16)8-13-3-4-17(22-10-13)29-11-18-21-5-7-28-18/h1-7,9-10,20H,8,11-12H2,(H2,25,26,27)
InChIKeyKFGIETMUNPQQEH-UHFFFAOYSA-N
XLogP1.20
TPSA173.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

Fosmanogepix
CID 44123754
3-[3-[[6-(3-Furanylmethoxy)-3-pyridinyl]methyl]-5-isoxazolyl]-2-pyridinamine
CID 138682459
[2-Amino-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 44123755
[2-[[4-[[5-(2-Amino-3-pyridinyl)-1,2-oxazol-3-yl]methyl]phenoxy]methyl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate;2,2,2-trifluoroacetate
CID 68782849
[2-Amino-3-[3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138682172
[2-Amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138682280
[2-Amino-3-[3-[[6-(2-fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138682281
[2-Amino-3-[3-[[6-(3,5-difluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138682457
[2-Amino-3-[3-[[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138682512
[2-Amino-3-[3-[[6-[(2-fluoro-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138721166
[2-Amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate
CID 138721170
[2-Amino-3-[3-[[6-[(3-fluorophenyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl dihydrogen phosphate
CID 138721171

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The IUPAC name of [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate (CID 155736870) is [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate.
What is the SMILES notation for [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The canonical SMILES for [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is Nc1c(-c2cc(Cc3ccc(OCc4ncco4)nc3)no2)ccc[n+]1COP(=O)([O-])O.
What is the InChIKey of [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
The InChIKey is KFGIETMUNPQQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N5O7P/c20-19-15(2-1-6-24(19)12-30-32(25,26)27)16-9-14(23-31-16)8-13-3-4-17(22-10-13)29-11-18-21-5-7-28-18/h1-7,9-10,20H,8,11-12H2,(H2,25,26,27).
What are the key properties of [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate?
[2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate has a molecular weight of 459.36 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-[3-[[6-(1,3-oxazol-2-ylmethoxy)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate is sourced from PubChem (CID 155736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).