[[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

C19H25N3O9P2 — CID 155224405

About [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155224405) has the molecular formula C19H25N3O9P2 and a molecular weight of 501.37 g/mol. Its IUPAC name is [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155224405
• Molecular Formula: C19H25N3O9P2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.11
• IUPAC Name: [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC1C2OC(c3ccc4c(NC5CCCC5)ncnc4c3)C(O)C21O
• InChI: InChI=1S/C19H25N3O9P2/c23-15-14(30-16-17(19(15,16)24)31-33(28,29)9-32(25,26)27)10-5-6-12-13(7-10)20-8-21-18(12)22-11-3-1-2-4-11/h5-8,11,14-17,23-24H,1-4,9H2,(H,28,29)(H,20,21,22)(H2,25,26,27)
• InChIKey: VUKIGJZFSRKVHE-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 191.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 155224405) is [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC1C2OC(c3ccc4c(NC5CCCC5)ncnc4c3)C(O)C21O.

What is the InChIKey of [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is VUKIGJZFSRKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O9P2/c23-15-14(30-16-17(19(15,16)24)31-33(28,29)9-32(25,26)27)10-5-6-12-13(7-10)20-8-21-18(12)22-11-3-1-2-4-11/h5-8,11,14-17,23-24H,1-4,9H2,(H,28,29)(H,20,21,22)(H2,25,26,27).

What are the key properties of [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

[[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 501.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[4-(cyclopentylamino)quinazolin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155224405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).