2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate

C13H26N4O12Tc — CID 25032783

IUPAC2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
SMILESC=O.C=O.C=O.O.O.O.O=C(O)CN(CCCn1cncc1[N+](=O)[O-])CC(=O)O.[Tc]
InChIInChI=1S/C10H14N4O6.3CH2O.3H2O.Tc/c15-9(16)5-12(6-10(17)18)2-1-3-13-7-11-4-8(13)14(19)20;3*1-2;;;;/h4,7H,1-3,5-6H2,(H,15,16)(H,17,18);3*1H2;3*1H2;
InChIKeyHORVOPIARWAQDX-UHFFFAOYSA-N
MW528.37 g/mol
LogP-3.38
Rot. Bonds9

About 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate

2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate (PubChem CID 25032783) has the molecular formula C13H26N4O12Tc and a molecular weight of 528.37 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
PubChem CID25032783
Molecular FormulaC13H26N4O12Tc
Molecular Weight528.37 g/mol
Exact Mass527.06
IUPAC Name2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate
SMILESC=O.C=O.C=O.O.O.O.O=C(O)CN(CCCn1cncc1[N+](=O)[O-])CC(=O)O.[Tc]
InChIInChI=1S/C10H14N4O6.3CH2O.3H2O.Tc/c15-9(16)5-12(6-10(17)18)2-1-3-13-7-11-4-8(13)14(19)20;3*1-2;;;;/h4,7H,1-3,5-6H2,(H,15,16)(H,17,18);3*1H2;3*1H2;
InChIKeyHORVOPIARWAQDX-UHFFFAOYSA-N
XLogP-3.38
TPSA284.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.37
LogP ≤ 5-3.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 163575690
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5-(5-nitroimidazol-1-yl)-5-oxopentanoic acid
CID 21439323
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403
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CID 91075194
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CID 67450147
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CID 10466355
2-(2-hydroxyethyldisulfanyl)ethyl 2-(5-nitroimidazol-1-yl)ethyl carbonate
CID 58607854
5,6,6-trifluoro-1-(5-nitroimidazol-1-yl)hex-5-en-2-one
CID 159535891
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;formaldehyde
CID 87841123
2-[carboxymethyl-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116320

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate?
The IUPAC name of 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate (CID 25032783) is 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate.
What is the SMILES notation for 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate?
The canonical SMILES for 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate is C=O.C=O.C=O.O.O.O.O=C(O)CN(CCCn1cncc1[N+](=O)[O-])CC(=O)O.[Tc].
What is the InChIKey of 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate?
The InChIKey is HORVOPIARWAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6.3CH2O.3H2O.Tc/c15-9(16)5-12(6-10(17)18)2-1-3-13-7-11-4-8(13)14(19)20;3*1-2;;;;/h4,7H,1-3,5-6H2,(H,15,16)(H,17,18);3*1H2;3*1H2;.
What are the key properties of 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate?
2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate has a molecular weight of 528.37 g/mol, XLogP of -3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(5-nitroimidazol-1-yl)propyl]amino]acetic acid;formaldehyde;technetium;trihydrate is sourced from PubChem (CID 25032783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).