[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate

C16H14N6O5 — CID 30091144

IUPAC[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H14N6O5/c1-8-4-3-5-10(22(25)26)11(8)16(24)27-9(2)15(23)21-14-12-13(18-6-17-12)19-7-20-14/h3-7,9H,1-2H3,(H2,17,18,19,20,21,23)/t9-/m0/s1
InChIKeyFKIOIZWLFWRNKZ-VIFPVBQESA-N
MW370.33 g/mol
LogP1.75
Rot. Bonds5

About [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate

[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate (PubChem CID 30091144) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
PubChem CID30091144
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C16H14N6O5/c1-8-4-3-5-10(22(25)26)11(8)16(24)27-9(2)15(23)21-14-12-13(18-6-17-12)19-7-20-14/h3-7,9H,1-2H3,(H2,17,18,19,20,21,23)/t9-/m0/s1
InChIKeyFKIOIZWLFWRNKZ-VIFPVBQESA-N
XLogP1.75
TPSA153.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
CID 154759303
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 40938457

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate (CID 30091144) is [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate?
The InChIKey is FKIOIZWLFWRNKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14N6O5/c1-8-4-3-5-10(22(25)26)11(8)16(24)27-9(2)15(23)21-14-12-13(18-6-17-12)19-7-20-14/h3-7,9H,1-2H3,(H2,17,18,19,20,21,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate?
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate has a molecular weight of 370.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 30091144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).