7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C24H25N7O6 — CID 40830865

IUPAC7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H25N7O6/c1-15-7-4-5-10-19(15)37-14-18(32)13-30-20-21(28(2)24(34)29(3)22(20)33)26-23(30)27-25-12-16-8-6-9-17(11-16)31(35)36/h4-12,18,32H,13-14H2,1-3H3,(H,26,27)/b25-12-/t18-/m0/s1
InChIKeyQMUCALNYABMXIW-OCBWPWIBSA-N
MW507.51 g/mol
LogP1.54
Rot. Bonds9

About 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 40830865) has the molecular formula C24H25N7O6 and a molecular weight of 507.51 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
PubChem CID40830865
Molecular FormulaC24H25N7O6
Molecular Weight507.51 g/mol
Exact Mass507.19
IUPAC Name7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H25N7O6/c1-15-7-4-5-10-19(15)37-14-18(32)13-30-20-21(28(2)24(34)29(3)22(20)33)26-23(30)27-25-12-16-8-6-9-17(11-16)31(35)36/h4-12,18,32H,13-14H2,1-3H3,(H,26,27)/b25-12-/t18-/m0/s1
InChIKeyQMUCALNYABMXIW-OCBWPWIBSA-N
XLogP1.54
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3579519
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136847445
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 135821893
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3822250
8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 135685138
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3832510
7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135822302

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 40830865) is 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is QMUCALNYABMXIW-OCBWPWIBSA-N. The full InChI is InChI=1S/C24H25N7O6/c1-15-7-4-5-10-19(15)37-14-18(32)13-30-20-21(28(2)24(34)29(3)22(20)33)26-23(30)27-25-12-16-8-6-9-17(11-16)31(35)36/h4-12,18,32H,13-14H2,1-3H3,(H,26,27)/b25-12-/t18-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 507.51 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 40830865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).