[[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H22ClN5O9P2 — CID 146474581

About [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146474581) has the molecular formula C21H22ClN5O9P2 and a molecular weight of 585.83 g/mol. Its IUPAC name is [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146474581
• Molecular Formula: C21H22ClN5O9P2
• Molecular Weight: 585.83 g/mol
• Exact Mass: 585.06
• IUPAC Name: [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(Nc4ccc5ccccc5c4)nc(Cl)nc32)C(O)C1O
• InChI: InChI=1S/C21H22ClN5O9P2/c22-21-25-18(24-13-6-5-11-3-1-2-4-12(11)7-13)15-19(26-21)27(9-23-15)20-17(29)16(28)14(36-20)8-35-38(33,34)10-37(30,31)32/h1-7,9,14,16-17,20,28-29H,8,10H2,(H,33,34)(H,24,25,26)(H2,30,31,32)
• InChIKey: PFUJWWIZOZYYLH-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 209.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	2.33
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 [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146474581) is [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

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

The canonical SMILES for [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(Nc4ccc5ccccc5c4)nc(Cl)nc32)C(O)C1O.

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

The InChIKey is PFUJWWIZOZYYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O9P2/c22-21-25-18(24-13-6-5-11-3-1-2-4-12(11)7-13)15-19(26-21)27(9-23-15)20-17(29)16(28)14(36-20)8-35-38(33,34)10-37(30,31)32/h1-7,9,14,16-17,20,28-29H,8,10H2,(H,33,34)(H,24,25,26)(H2,30,31,32).

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

[[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 585.83 g/mol, XLogP of 2.33, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[2-chloro-6-(naphthalen-2-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146474581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).