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

C24H40ClN6O7P — CID 163589532

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

2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 163589532) has the molecular formula C24H40ClN6O7P and a molecular weight of 591.05 g/mol. Its IUPAC name is 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
• PubChem CID: 163589532
• Molecular Formula: C24H40ClN6O7P
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.24
• IUPAC Name: 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
• SMILES: CCCCCCCCCCCCNC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C24H40ClN6O7P/c1-2-3-4-5-6-7-8-9-10-11-13-26-24(34)29-20-17-21(30-23(25)28-20)31(15-27-17)22-19(33)18(32)16(38-22)12-14-39(35,36)37/h15-16,18-19,22,32-33H,2-14H2,1H3,(H2,35,36,37)(H2,26,28,29,30,34)/t16-,18?,19?,22-/m1/s1
• InChIKey: GOIXGHSBEYIOAO-PZNXAURZSA-N
• XLogP: 3.71
• TPSA: 191.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.05
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (CID 163589532) is 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is CCCCCCCCCCCCNC(=O)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCP(=O)(O)O)C(O)C1O.

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

The InChIKey is GOIXGHSBEYIOAO-PZNXAURZSA-N. The full InChI is InChI=1S/C24H40ClN6O7P/c1-2-3-4-5-6-7-8-9-10-11-13-26-24(34)29-20-17-21(30-23(25)28-20)31(15-27-17)22-19(33)18(32)16(38-22)12-14-39(35,36)37/h15-16,18-19,22,32-33H,2-14H2,1H3,(H2,35,36,37)(H2,26,28,29,30,34)/t16-,18?,19?,22-/m1/s1.

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

2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 591.05 g/mol, XLogP of 3.71, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 163589532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).