(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate

C15H27BrN5O6P — CID 58463739

IUPAC(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate
SMILESCCCNP(=O)(NCCBr)OCCCCC(=O)OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C15H27BrN5O6P/c1-3-8-18-28(25,19-9-7-16)27-10-5-4-6-14(22)26-12-13-11-17-15(20(13)2)21(23)24/h11H,3-10,12H2,1-2H3,(H2,18,19,25)
InChIKeyXYTHLAGBGUEBRA-UHFFFAOYSA-N
MW484.29 g/mol
LogP2.65
Rot. Bonds15

About (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate

(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate (PubChem CID 58463739) has the molecular formula C15H27BrN5O6P and a molecular weight of 484.29 g/mol. Its IUPAC name is (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate.

Molecular Properties

Compound Name(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate
PubChem CID58463739
Molecular FormulaC15H27BrN5O6P
Molecular Weight484.29 g/mol
Exact Mass483.09
IUPAC Name(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate
SMILESCCCNP(=O)(NCCBr)OCCCCC(=O)OCc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C15H27BrN5O6P/c1-3-8-18-28(25,19-9-7-16)27-10-5-4-6-14(22)26-12-13-11-17-15(20(13)2)21(23)24/h11H,3-10,12H2,1-2H3,(H2,18,19,25)
InChIKeyXYTHLAGBGUEBRA-UHFFFAOYSA-N
XLogP2.65
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
CID 58463611
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
CID 162678903
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
N-[(2-bromoethylamino)-[1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]propan-1-amine
CID 58463582
4-phosphonooxybutyl tetradecanoate
CID 15175669
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
10-[hydroxy(10-pentanoyloxydecoxy)phosphoryl]oxydecyl pentanoate
CID 139925196

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate?
The IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate (CID 58463739) is (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate.
What is the SMILES notation for (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate?
The canonical SMILES for (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate is CCCNP(=O)(NCCBr)OCCCCC(=O)OCc1cnc([N+](=O)[O-])n1C.
What is the InChIKey of (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate?
The InChIKey is XYTHLAGBGUEBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN5O6P/c1-3-8-18-28(25,19-9-7-16)27-10-5-4-6-14(22)26-12-13-11-17-15(20(13)2)21(23)24/h11H,3-10,12H2,1-2H3,(H2,18,19,25).
What are the key properties of (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate?
(3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate has a molecular weight of 484.29 g/mol, XLogP of 2.65, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitroimidazol-4-yl)methyl 5-[(2-bromoethylamino)-(propylamino)phosphoryl]oxypentanoate is sourced from PubChem (CID 58463739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).