hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate

C10H13N3O7P2 — CID 59822041

IUPAChydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(-c2cnc[nH]2)c1)P(=O)(O)O
InChIInChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)6-13-3-1-2-8(5-13)9-4-11-7-12-9/h1-5,7,14H,6H2,(H4-,11,12,15,16,17,18,19,20)
InChIKeyLAOMZGKJMSQFFF-UHFFFAOYSA-N
MW349.18 g/mol
LogP-1.27
Rot. Bonds5

About hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate

hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate (PubChem CID 59822041) has the molecular formula C10H13N3O7P2 and a molecular weight of 349.18 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
PubChem CID59822041
Molecular FormulaC10H13N3O7P2
Molecular Weight349.18 g/mol
Exact Mass349.02
IUPAC Namehydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
SMILESO=P([O-])(O)C(O)(C[n+]1cccc(-c2cnc[nH]2)c1)P(=O)(O)O
InChIInChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)6-13-3-1-2-8(5-13)9-4-11-7-12-9/h1-5,7,14H,6H2,(H4-,11,12,15,16,17,18,19,20)
InChIKeyLAOMZGKJMSQFFF-UHFFFAOYSA-N
XLogP-1.27
TPSA170.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 23680015
5-phenyl-1H-imidazole;trifluoromethanesulfonic acid
CID 23116833
[1-hydroxy-4-(1H-imidazol-5-yl)-1-phosphonobutyl]phosphonic acid
CID 21284768
4-(1H-imidazol-5-yl)benzoic acid
CID 18617688
2-[3-(1H-imidazol-5-yl)phenyl]acetic acid
CID 105454152
1-[3-(1H-imidazol-5-yl)phenyl]-2,2-dimethylpropan-1-one
CID 58252487
3-(1H-imidazol-5-yl)pyridine;hydrochloride
CID 67500499
carbanide;bis([1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid);bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxide
CID 162301466
carbanide;[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid;bis(hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-[hydroxy(oxido)phosphoryl]ethyl]phosphinate);hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2,2-bis[hydroxy(oxido)phosphoryl]ethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)imidazol-3-ium-1-yl]-1-phosphonoethyl]phosphinate;hydroxy-[1-hydroxy-2-[3-[2-hydroxy-2-[hydroxy(oxido)phosphoryl]-2-phosphonoethyl]imidazol-1-ium-1-yl]-1-phosphonoethyl]phosphinate;hydrate
CID 162300765
2-[3-(1H-imidazol-5-yl)phenoxy]acetic acid
CID 69090482
[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid
CID 101429576
N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate (CID 59822041) is hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate is O=P([O-])(O)C(O)(C[n+]1cccc(-c2cnc[nH]2)c1)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate?
The InChIKey is LAOMZGKJMSQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O7P2/c14-10(21(15,16)17,22(18,19)20)6-13-3-1-2-8(5-13)9-4-11-7-12-9/h1-5,7,14H,6H2,(H4-,11,12,15,16,17,18,19,20).
What are the key properties of hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate?
hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate has a molecular weight of 349.18 g/mol, XLogP of -1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 59822041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).