disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate

C7H19ClN3Na2O11P — CID 25002639

IUPACdisodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OP(=O)([O-])[O-].O.O.O.O.O.[Na+].[Na+]
InChIInChI=1S/C7H11ClN3O6P.2Na.5H2O/c1-5-9-3-7(11(12)13)10(5)4-6(2-8)17-18(14,15)16;;;;;;;/h3,6H,2,4H2,1H3,(H2,14,15,16);;;5*1H2/q;2*+1;;;;;/p-2/t6-;;;;;;;/m1......./s1
InChIKeyCBKINMJNTKKCHT-QCWBIAMCSA-L
MW433.65 g/mol
LogP-10.56
Rot. Bonds6

About disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate

disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate (PubChem CID 25002639) has the molecular formula C7H19ClN3Na2O11P and a molecular weight of 433.65 g/mol. Its IUPAC name is disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate.

Molecular Properties

Compound Namedisodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate
PubChem CID25002639
Molecular FormulaC7H19ClN3Na2O11P
Molecular Weight433.65 g/mol
Exact Mass433.02
IUPAC Namedisodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate
SMILESCc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OP(=O)([O-])[O-].O.O.O.O.O.[Na+].[Na+]
InChIInChI=1S/C7H11ClN3O6P.2Na.5H2O/c1-5-9-3-7(11(12)13)10(5)4-6(2-8)17-18(14,15)16;;;;;;;/h3,6H,2,4H2,1H3,(H2,14,15,16);;;5*1H2/q;2*+1;;;;;/p-2/t6-;;;;;;;/m1......./s1
InChIKeyCBKINMJNTKKCHT-QCWBIAMCSA-L
XLogP-10.56
TPSA290.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 5-10.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate?
The IUPAC name of disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate (CID 25002639) is disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate.
What is the SMILES notation for disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate?
The canonical SMILES for disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate is Cc1ncc([N+](=O)[O-])n1C[C@@H](CCl)OP(=O)([O-])[O-].O.O.O.O.O.[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate?
The InChIKey is CBKINMJNTKKCHT-QCWBIAMCSA-L. The full InChI is InChI=1S/C7H11ClN3O6P.2Na.5H2O/c1-5-9-3-7(11(12)13)10(5)4-6(2-8)17-18(14,15)16;;;;;;;/h3,6H,2,4H2,1H3,(H2,14,15,16);;;5*1H2/q;2*+1;;;;;/p-2/t6-;;;;;;;/m1......./s1.
What are the key properties of disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate?
disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate has a molecular weight of 433.65 g/mol, XLogP of -10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate is sourced from PubChem (CID 25002639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).