[[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H28ClN3O7P2 — CID 167108680

About [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167108680) has the molecular formula C20H28ClN3O7P2 and a molecular weight of 519.86 g/mol. Its IUPAC name is [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 167108680
• Molecular Formula: C20H28ClN3O7P2
• Molecular Weight: 519.86 g/mol
• Exact Mass: 519.11
• IUPAC Name: [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@@H]1CC[C@H](c2ccc3c(NCC4CCCC4)nc(Cl)nc3c2)O1
• InChI: InChI=1S/C20H28ClN3O7P2/c21-20-23-17-9-14(5-7-16(17)19(24-20)22-10-13-3-1-2-4-13)18-8-6-15(31-18)11-30-33(28,29)12-32(25,26)27/h5,7,9,13,15,18H,1-4,6,8,10-12H2,(H,28,29)(H,22,23,24)(H2,25,26,27)/t15-,18+/m0/s1
• InChIKey: MGIHEQOUCIZNPM-MAUKXSAKSA-N
• XLogP: 4.44
• TPSA: 151.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167108680) is [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@@H]1CC[C@H](c2ccc3c(NCC4CCCC4)nc(Cl)nc3c2)O1.

What is the InChIKey of [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MGIHEQOUCIZNPM-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H28ClN3O7P2/c21-20-23-17-9-14(5-7-16(17)19(24-20)22-10-13-3-1-2-4-13)18-8-6-15(31-18)11-30-33(28,29)12-32(25,26)27/h5,7,9,13,15,18H,1-4,6,8,10-12H2,(H,28,29)(H,22,23,24)(H2,25,26,27)/t15-,18+/m0/s1.

What are the key properties of [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 519.86 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[2-chloro-4-(cyclopentylmethylamino)quinazolin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167108680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).