[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid

C19H24ClN5O9P2 — CID 130205854

About [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid

[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130205854) has the molecular formula C19H24ClN5O9P2 and a molecular weight of 563.83 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 130205854
• Molecular Formula: C19H24ClN5O9P2
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.07
• IUPAC Name: [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CC(OP(=O)(O)CP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H24ClN5O9P2/c1-10(34-36(31,32)9-35(28,29)30)15-13(26)14(27)18(33-15)25-8-22-12-16(23-19(20)24-17(12)25)21-7-11-5-3-2-4-6-11/h2-6,8,10,13-15,18,26-27H,7,9H2,1H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t10?,13-,14+,15+,18+/m0/s1
• InChIKey: BTLNXSRRIQGJON-VIAWXERISA-N
• XLogP: 1.44
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130205854) is [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid is CC(OP(=O)(O)CP(=O)(O)O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is BTLNXSRRIQGJON-VIAWXERISA-N. The full InChI is InChI=1S/C19H24ClN5O9P2/c1-10(34-36(31,32)9-35(28,29)30)15-13(26)14(27)18(33-15)25-8-22-12-16(23-19(20)24-17(12)25)21-7-11-5-3-2-4-6-11/h2-6,8,10,13-15,18,26-27H,7,9H2,1H3,(H,31,32)(H,21,23,24)(H2,28,29,30)/t10?,13-,14+,15+,18+/m0/s1.

What are the key properties of [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid?

[1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 563.83 g/mol, XLogP of 1.44, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,4R,5R)-5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130205854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).