2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium

C25H37N8O7Tc- — CID 159539316

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium
SMILESO=C(O)CNC(CO)(CO)CO.[N-]=Nc1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1.[Tc]
InChIInChI=1S/C19H24N7O2.C6H13NO5.Tc/c20-26-17-7-6-16(14-25-17)19(28)24-12-4-10-21-8-1-2-11-23-18(27)15-5-3-9-22-13-15;8-2-6(3-9,4-10)7-1-5(11)12;/h3,5-7,9,13-14,21H,1-2,4,8,10-12H2,(H,23,27)(H,24,28);7-10H,1-4H2,(H,11,12);/q-1;;
InChIKeyYVLOARYKVPABFK-UHFFFAOYSA-N
MW659.62 g/mol
LogP-0.58
Rot. Bonds18

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium (PubChem CID 159539316) has the molecular formula C25H37N8O7Tc- and a molecular weight of 659.62 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium
PubChem CID159539316
Molecular FormulaC25H37N8O7Tc-
Molecular Weight659.62 g/mol
Exact Mass658.19
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium
SMILESO=C(O)CNC(CO)(CO)CO.[N-]=Nc1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1.[Tc]
InChIInChI=1S/C19H24N7O2.C6H13NO5.Tc/c20-26-17-7-6-16(14-25-17)19(28)24-12-4-10-21-8-1-2-11-23-18(27)15-5-3-9-22-13-15;8-2-6(3-9,4-10)7-1-5(11)12;/h3,5-7,9,13-14,21H,1-2,4,8,10-12H2,(H,23,27)(H,24,28);7-10H,1-4H2,(H,11,12);/q-1;;
InChIKeyYVLOARYKVPABFK-UHFFFAOYSA-N
XLogP-0.58
TPSA240.69 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.62
LogP ≤ 5-0.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[[5-(10-carboxydecylcarbamoyl)-2-pyridinyl]amino]azanide;2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;pyridine;technetium
CID 59895604
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2989240
N-[8-(pyridine-3-carbonylamino)octyl]pyridine-3-carboxamide;1,1,2,2-tetrafluoro-1,2-diiodoethane
CID 139199292
2-[(E)-C-[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]carbonohydrazonoyl]benzenesulfonic acid
CID 87779470
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-(cyclopentylamino)ethyl]pyridine-3-carboxamide
CID 3267981
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
N-[3-[(2-methylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2992500
N-[4-(pyridine-3-carbonyldiazenyl)butyl]pyridine-3-carboxamide
CID 121405803

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium (CID 159539316) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium is O=C(O)CNC(CO)(CO)CO.[N-]=Nc1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2)cn1.[Tc].
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium?
The InChIKey is YVLOARYKVPABFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N7O2.C6H13NO5.Tc/c20-26-17-7-6-16(14-25-17)19(28)24-12-4-10-21-8-1-2-11-23-18(27)15-5-3-9-22-13-15;8-2-6(3-9,4-10)7-1-5(11)12;/h3,5-7,9,13-14,21H,1-2,4,8,10-12H2,(H,23,27)(H,24,28);7-10H,1-4H2,(H,11,12);/q-1;;.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium has a molecular weight of 659.62 g/mol, XLogP of -0.58, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;[5-[3-[4-(pyridine-3-carbonylamino)butylamino]propylcarbamoyl]-2-pyridinyl]iminoazanide;technetium is sourced from PubChem (CID 159539316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).