(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione

C13H14N5O4+ — CID 7784491

IUPAC(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)NC(=O)[C@@H]2[C@@H]1NC=[N+]2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7,10-11H,6H2,1H3,(H,15,19,20)/p+1/t10-,11+/m0/s1
InChIKeyDEXOOQCIAHWHQF-WDEREUQCSA-O
MW304.29 g/mol
LogP-0.38
Rot. Bonds3

About (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione

(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione (PubChem CID 7784491) has the molecular formula C13H14N5O4+ and a molecular weight of 304.29 g/mol. Its IUPAC name is (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione
PubChem CID7784491
Molecular FormulaC13H14N5O4+
Molecular Weight304.29 g/mol
Exact Mass304.10
IUPAC Name(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione
SMILESCN1C(=O)NC(=O)[C@@H]2[C@@H]1NC=[N+]2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7,10-11H,6H2,1H3,(H,15,19,20)/p+1/t10-,11+/m0/s1
InChIKeyDEXOOQCIAHWHQF-WDEREUQCSA-O
XLogP-0.38
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78215169
2-amino-4-[(4-nitrophenyl)methyl]-1,4-dihydroimidazol-5-one
CID 11128220
azane;1-ethyl-4-nitrobenzene
CID 19043225
4-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
5-ethyl-3-methyl-2-(4-nitrophenyl)imidazolidin-4-one
CID 83262162
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
(4R,4aS,5S,8aS)-3,5,8-trimethyl-4-(4-nitrophenyl)-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 1256236

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The IUPAC name of (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione (CID 7784491) is (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione.
What is the SMILES notation for (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The canonical SMILES for (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione is CN1C(=O)NC(=O)[C@@H]2[C@@H]1NC=[N+]2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione?
The InChIKey is DEXOOQCIAHWHQF-WDEREUQCSA-O. The full InChI is InChI=1S/C13H13N5O4/c1-16-11-10(12(19)15-13(16)20)17(7-14-11)6-8-2-4-9(5-3-8)18(21)22/h2-5,7,10-11H,6H2,1H3,(H,15,19,20)/p+1/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione?
(4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione has a molecular weight of 304.29 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-methyl-7-[(4-nitrophenyl)methyl]-5,9-dihydro-4H-purin-7-ium-2,6-dione is sourced from PubChem (CID 7784491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).