[[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C22H24ClN5O10P2 — CID 155759644

About [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155759644) has the molecular formula C22H24ClN5O10P2 and a molecular weight of 615.86 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 155759644
• Molecular Formula: C22H24ClN5O10P2
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.07
• IUPAC Name: [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: COc1cccc2cc(Nc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]3O)ccc12
• InChI: InChI=1S/C22H24ClN5O10P2/c1-36-14-4-2-3-11-7-12(5-6-13(11)14)25-19-16-20(27-22(23)26-19)28(9-24-16)21-18(30)17(29)15(38-21)8-37-40(34,35)10-39(31,32)33/h2-7,9,15,17-18,21,29-30H,8,10H2,1H3,(H,34,35)(H,25,26,27)(H2,31,32,33)/t15-,17?,18+,21-/m1/s1
• InChIKey: ZBQZXHMMKCOYLW-IPZUKPMBSA-N
• XLogP: 2.34
• TPSA: 218.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155759644) is [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is COc1cccc2cc(Nc3nc(Cl)nc4c3ncn4[C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)C(O)[C@@H]3O)ccc12.

What is the InChIKey of [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is ZBQZXHMMKCOYLW-IPZUKPMBSA-N. The full InChI is InChI=1S/C22H24ClN5O10P2/c1-36-14-4-2-3-11-7-12(5-6-13(11)14)25-19-16-20(27-22(23)26-19)28(9-24-16)21-18(30)17(29)15(38-21)8-37-40(34,35)10-39(31,32)33/h2-7,9,15,17-18,21,29-30H,8,10H2,1H3,(H,34,35)(H,25,26,27)(H2,31,32,33)/t15-,17?,18+,21-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 615.86 g/mol, XLogP of 2.34, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[2-chloro-6-[(5-methoxynaphthalen-2-yl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155759644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).