[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid

C7H13NO9P2 — CID 21284775

IUPAC[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCOc1cc(CCC(O)(P(=O)(O)O)P(=O)(O)O)on1
InChIInChI=1S/C7H13NO9P2/c1-16-6-4-5(17-8-6)2-3-7(9,18(10,11)12)19(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyKFSCOTLDXYOCDF-UHFFFAOYSA-N
MW317.13 g/mol
LogP-0.38
Rot. Bonds6

About [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid (PubChem CID 21284775) has the molecular formula C7H13NO9P2 and a molecular weight of 317.13 g/mol. Its IUPAC name is [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid
PubChem CID21284775
Molecular FormulaC7H13NO9P2
Molecular Weight317.13 g/mol
Exact Mass317.01
IUPAC Name[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid
SMILESCOc1cc(CCC(O)(P(=O)(O)O)P(=O)(O)O)on1
InChIInChI=1S/C7H13NO9P2/c1-16-6-4-5(17-8-6)2-3-7(9,18(10,11)12)19(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyKFSCOTLDXYOCDF-UHFFFAOYSA-N
XLogP-0.38
TPSA170.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-1,2-oxazol-5-yl)acetaldehyde
CID 162341476
1-(3-methoxy-1,2-oxazol-5-yl)-2-methylpropan-2-amine
CID 82598197
12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione
CID 155198904
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]but-2-ynamide
CID 146109155
(2,5-dioxopyrrolidin-1-yl) 3-(3-methoxy-1,2-oxazol-5-yl)propanoate
CID 98464322
N-(1-hydroxy-3-methylbutan-2-yl)-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 91636635
[2-(trifluoromethyl)phenyl]methyl 3-(3-methoxy-1,2-oxazol-5-yl)propanoate
CID 166242568
(2S,3R)-2-[3-(3-methoxy-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
CID 75489463
3-methoxy-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 96621570
(3-methoxy-1,2-oxazol-5-yl) hydrogen carbonate
CID 66616886
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]cyclohexanamine
CID 126837976
3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701525

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid (CID 21284775) is [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid is COc1cc(CCC(O)(P(=O)(O)O)P(=O)(O)O)on1.
What is the InChIKey of [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid?
The InChIKey is KFSCOTLDXYOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO9P2/c1-16-6-4-5(17-8-6)2-3-7(9,18(10,11)12)19(13,14)15/h4,9H,2-3H2,1H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid has a molecular weight of 317.13 g/mol, XLogP of -0.38, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-(3-methoxy-1,2-oxazol-5-yl)-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21284775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).