[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C18H24ClN3O10P2 — CID 155224366

About [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155224366) has the molecular formula C18H24ClN3O10P2 and a molecular weight of 539.80 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155224366
• Molecular Formula: C18H24ClN3O10P2
• Molecular Weight: 539.80 g/mol
• Exact Mass: 539.06
• IUPAC Name: [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N[C@H]4CCOC4)nc(Cl)nc3c2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H24ClN3O10P2/c19-18-21-12-5-9(1-2-11(12)17(22-18)20-10-3-4-30-6-10)16-15(24)14(23)13(32-16)7-31-34(28,29)8-33(25,26)27/h1-2,5,10,13-16,23-24H,3-4,6-8H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t10-,13+,14+,15+,16-/m0/s1
• InChIKey: SJSRTSKTQTWFGA-SHSWAGTRSA-N
• XLogP: 0.98
• TPSA: 200.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155224366) is [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2ccc3c(N[C@H]4CCOC4)nc(Cl)nc3c2)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is SJSRTSKTQTWFGA-SHSWAGTRSA-N. The full InChI is InChI=1S/C18H24ClN3O10P2/c19-18-21-12-5-9(1-2-11(12)17(22-18)20-10-3-4-30-6-10)16-15(24)14(23)13(32-16)7-31-34(28,29)8-33(25,26)27/h1-2,5,10,13-16,23-24H,3-4,6-8H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t10-,13+,14+,15+,16-/m0/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 539.80 g/mol, XLogP of 0.98, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-[2-chloro-4-[[(3S)-oxolan-3-yl]amino]quinazolin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155224366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).