[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

C5H10N2O7P2S — CID 21288923

IUPAC[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESNc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C5H10N2O7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyDUVAOPUNBUJVFB-UHFFFAOYSA-N
MW304.16 g/mol
LogP-0.73
Rot. Bonds4

About [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 21288923) has the molecular formula C5H10N2O7P2S and a molecular weight of 304.16 g/mol. Its IUPAC name is [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID21288923
Molecular FormulaC5H10N2O7P2S
Molecular Weight304.16 g/mol
Exact Mass303.97
IUPAC Name[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESNc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1
InChIInChI=1S/C5H10N2O7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,6,7)(H2,9,10,11)(H2,12,13,14)
InChIKeyDUVAOPUNBUJVFB-UHFFFAOYSA-N
XLogP-0.73
TPSA174.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.16
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(5-Ethyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 9972123
[Phosphono-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]phosphonic acid
CID 10860031
2-(2-Amino-1,3-thiazol-5-yl)ethan-1-ol
CID 13637184
5-(2-Methoxyethyl)-1,3-thiazol-2-amine
CID 104054060
2-Amino-5-thiazoleethanol, monohydrochloride
CID 13637185
2-[2-(Methylamino)-1,3-thiazol-5-yl]ethanol
CID 20699084
[1-Hydroxy-2-(2-methyl-1,3-thiazol-5-yl)-1-phosphonoethyl]phosphonic acid
CID 21288922
[2-(2-Chloro-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 21288935
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57117737
trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
CID 57153840
N-[bis(diethoxyphosphoryl)methyl]-5-ethyl-1,3-thiazol-2-amine
CID 10960636

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 21288923) is [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is Nc1ncc(CC(O)(P(=O)(O)O)P(=O)(O)O)s1.
What is the InChIKey of [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is DUVAOPUNBUJVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O7P2S/c6-4-7-2-3(17-4)1-5(8,15(9,10)11)16(12,13)14/h2,8H,1H2,(H2,6,7)(H2,9,10,11)(H2,12,13,14).
What are the key properties of [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 304.16 g/mol, XLogP of -0.73, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-1,3-thiazol-5-yl)-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 21288923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).