7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

C19H25N7O4 — CID 41243677

About 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione

7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (PubChem CID 41243677) has the molecular formula C19H25N7O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
• PubChem CID: 41243677
• Molecular Formula: C19H25N7O4
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.20
• IUPAC Name: 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
• SMILES: CC(C)OC[C@H](O)Cn1c(N/N=C\c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N7O4/c1-12(2)30-11-14(27)10-26-15-16(24(3)19(29)25(4)17(15)28)22-18(26)23-21-9-13-6-5-7-20-8-13/h5-9,12,14,27H,10-11H2,1-4H3,(H,22,23)/b21-9-/t14-/m1/s1
• InChIKey: MPGLQTXECVYNRF-FGJCKKKHSA-N
• XLogP: 0.06
• TPSA: 128.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The IUPAC name of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione (CID 41243677) is 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione.

What is the SMILES notation for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The canonical SMILES for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is CC(C)OC[C@H](O)Cn1c(N/N=C\c2cccnc2)nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

The InChIKey is MPGLQTXECVYNRF-FGJCKKKHSA-N. The full InChI is InChI=1S/C19H25N7O4/c1-12(2)30-11-14(27)10-26-15-16(24(3)19(29)25(4)17(15)28)22-18(26)23-21-9-13-6-5-7-20-8-13/h5-9,12,14,27H,10-11H2,1-4H3,(H,22,23)/b21-9-/t14-/m1/s1.

What are the key properties of 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione?

7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione has a molecular weight of 415.45 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 41243677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).