sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate

C29H54N6NaO6P — CID 56676423

About sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate

sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate (PubChem CID 56676423) has the molecular formula C29H54N6NaO6P and a molecular weight of 636.75 g/mol. Its IUPAC name is sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate.

Molecular Properties

• Compound Name: sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
• PubChem CID: 56676423
• Molecular Formula: C29H54N6NaO6P
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.37
• IUPAC Name: sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CO[C@H](COC)Cn1cnc2c(N)nc(N)nc21.[Na+]
• InChI: InChI=1S/C29H55N6O6P.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-39-19-17-20-41-42(36,37)24-40-25(22-38-2)21-35-23-32-26-27(30)33-29(31)34-28(26)35;/h23,25H,3-22,24H2,1-2H3,(H,36,37)(H4,30,31,33,34);/q;+1/p-1/t25-;/m0./s1
• InChIKey: KDGSIOWGLUTEGC-UQIIZPHYSA-M
• XLogP: 2.44
• TPSA: 172.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate?

The IUPAC name of sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate (CID 56676423) is sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate.

What is the SMILES notation for sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate?

The canonical SMILES for sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate is CCCCCCCCCCCCCCCCOCCCOP(=O)([O-])CO[C@H](COC)Cn1cnc2c(N)nc(N)nc21.[Na+].

What is the InChIKey of sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate?

The InChIKey is KDGSIOWGLUTEGC-UQIIZPHYSA-M. The full InChI is InChI=1S/C29H55N6O6P.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-39-19-17-20-41-42(36,37)24-40-25(22-38-2)21-35-23-32-26-27(30)33-29(31)34-28(26)35;/h23,25H,3-22,24H2,1-2H3,(H,36,37)(H4,30,31,33,34);/q;+1/p-1/t25-;/m0./s1.

What are the key properties of sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate?

sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate has a molecular weight of 636.75 g/mol, XLogP of 2.44, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinate is sourced from PubChem (CID 56676423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).