[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate

C31H56N5O7PS2 — CID 156664985

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate (PubChem CID 156664985) has the molecular formula C31H56N5O7PS2 and a molecular weight of 705.93 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate
• PubChem CID: 156664985
• Molecular Formula: C31H56N5O7PS2
• Molecular Weight: 705.93 g/mol
• Exact Mass: 705.34
• IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate
• SMILES: CCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OCC
• InChI: InChI=1S/C31H56N5O7PS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-46(45)21-19-42-44(38,43-25-40-31(37)39-5-2)26-41-27(3)22-36-24-35-28-29(32)33-23-34-30(28)36/h23-24,27H,4-22,25-26H2,1-3H3,(H2,32,33,34)/t27-,44?,46?/m1/s1
• InChIKey: KTSUGNJCNORYIS-DSPMXETOSA-N
• XLogP: 7.69
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.93
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate?

The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate (CID 156664985) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate.

What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate?

The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate is CCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OCC.

What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate?

The InChIKey is KTSUGNJCNORYIS-DSPMXETOSA-N. The full InChI is InChI=1S/C31H56N5O7PS2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-46(45)21-19-42-44(38,43-25-40-31(37)39-5-2)26-41-27(3)22-36-24-35-28-29(32)33-23-34-30(28)36/h23-24,27H,4-22,25-26H2,1-3H3,(H2,32,33,34)/t27-,44?,46?/m1/s1.

What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate?

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate has a molecular weight of 705.93 g/mol, XLogP of 7.69, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate is sourced from PubChem (CID 156664985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).