2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

C24H39ClN5O8P — CID 158324478

About 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 158324478) has the molecular formula C24H39ClN5O8P and a molecular weight of 592.03 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
• PubChem CID: 158324478
• Molecular Formula: C24H39ClN5O8P
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.22
• IUPAC Name: 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
• SMILES: CCCCCCCCCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H39ClN5O8P/c1-2-3-4-5-6-7-8-9-10-11-13-37-24(33)28-20-17-21(29-23(25)27-20)30(15-26-17)22-19(32)18(31)16(38-22)12-14-39(34,35)36/h15-16,18-19,22,31-32H,2-14H2,1H3,(H2,34,35,36)(H,27,28,29,33)/t16-,18?,19+,22-/m1/s1
• InChIKey: GPFYWVKEMGRBAR-XXMRQWKUSA-N
• XLogP: 4.14
• TPSA: 189.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?

The IUPAC name of 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (CID 158324478) is 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?

The canonical SMILES for 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is CCCCCCCCCCCCOC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)[C@@H]1O.

What is the InChIKey of 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?

The InChIKey is GPFYWVKEMGRBAR-XXMRQWKUSA-N. The full InChI is InChI=1S/C24H39ClN5O8P/c1-2-3-4-5-6-7-8-9-10-11-13-37-24(33)28-20-17-21(29-23(25)27-20)30(15-26-17)22-19(32)18(31)16(38-22)12-14-39(34,35)36/h15-16,18-19,22,31-32H,2-14H2,1H3,(H2,34,35,36)(H,27,28,29,33)/t16-,18?,19+,22-/m1/s1.

What are the key properties of 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?

2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 592.03 g/mol, XLogP of 4.14, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 158324478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).