[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

C26H26ClN5O8P2 — CID 159183629

About [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid

[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 159183629) has the molecular formula C26H26ClN5O8P2 and a molecular weight of 633.92 g/mol. Its IUPAC name is [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 159183629
• Molecular Formula: C26H26ClN5O8P2
• Molecular Weight: 633.92 g/mol
• Exact Mass: 633.09
• IUPAC Name: [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
• SMILES: O=P(O)(O)CP(=O)(O)CC[C@H]1O[C@@H](n2cnc3c(Nc4ccc5cc6ccccc6cc5c4)nc(Cl)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C26H26ClN5O8P2/c27-26-30-23(29-18-6-5-16-9-14-3-1-2-4-15(14)10-17(16)11-18)20-24(31-26)32(12-28-20)25-22(34)21(33)19(40-25)7-8-41(35,36)13-42(37,38)39/h1-6,9-12,19,21-22,25,33-34H,7-8,13H2,(H,35,36)(H,29,30,31)(H2,37,38,39)/t19-,21+,22?,25-/m1/s1
• InChIKey: ITLOWZHJEDGEDR-YWEFRBEISA-N
• XLogP: 3.94
• TPSA: 200.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid (CID 159183629) is [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)CC[C@H]1O[C@@H](n2cnc3c(Nc4ccc5cc6ccccc6cc5c4)nc(Cl)nc32)C(O)[C@H]1O.

What is the InChIKey of [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is ITLOWZHJEDGEDR-YWEFRBEISA-N. The full InChI is InChI=1S/C26H26ClN5O8P2/c27-26-30-23(29-18-6-5-16-9-14-3-1-2-4-15(14)10-17(16)11-18)20-24(31-26)32(12-28-20)25-22(34)21(33)19(40-25)7-8-41(35,36)13-42(37,38)39/h1-6,9-12,19,21-22,25,33-34H,7-8,13H2,(H,35,36)(H,29,30,31)(H2,37,38,39)/t19-,21+,22?,25-/m1/s1.

What are the key properties of [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid?

[2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 633.92 g/mol, XLogP of 3.94, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3R,5R)-5-[6-(anthracen-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 159183629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).