7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C19H23N7O6 — CID 93007767

About 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 93007767) has the molecular formula C19H23N7O6 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
• PubChem CID: 93007767
• Molecular Formula: C19H23N7O6
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.17
• IUPAC Name: 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
• SMILES: CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C19H23N7O6/c1-11(2)32-10-14(27)9-25-15-16(24(3)19(29)22-17(15)28)21-18(25)23-20-8-12-4-6-13(7-5-12)26(30)31/h4-8,11,14,27H,9-10H2,1-3H3,(H,21,23)(H,22,28,29)/b20-8+/t14-/m0/s1
• InChIKey: QFPRQSDFIHEVAX-CSLHCHJMSA-N
• XLogP: 0.56
• TPSA: 169.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?

The IUPAC name of 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 93007767) is 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

What is the SMILES notation for 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?

The canonical SMILES for 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?

The InChIKey is QFPRQSDFIHEVAX-CSLHCHJMSA-N. The full InChI is InChI=1S/C19H23N7O6/c1-11(2)32-10-14(27)9-25-15-16(24(3)19(29)22-17(15)28)21-18(25)23-20-8-12-4-6-13(7-5-12)26(30)31/h4-8,11,14,27H,9-10H2,1-3H3,(H,21,23)(H,22,28,29)/b20-8+/t14-/m0/s1.

What are the key properties of 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?

7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 445.44 g/mol, XLogP of 0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 93007767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).