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

C33H60N5O7PS2 — CID 156664998

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

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate (PubChem CID 156664998) has the molecular formula C33H60N5O7PS2 and a molecular weight of 733.98 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate
• PubChem CID: 156664998
• Molecular Formula: C33H60N5O7PS2
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.37
• IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate
• SMILES: CCCCCCCCCCCCCCCCS(=S)CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)CC
• InChI: InChI=1S/C33H60N5O7PS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-48(47)22-20-43-46(40,44-26-41-33(39)45-28(3)6-2)27-42-29(4)23-38-25-37-30-31(34)35-24-36-32(30)38/h24-25,28-29H,5-23,26-27H2,1-4H3,(H2,34,35,36)/t28?,29-,46+,48?/m1/s1
• InChIKey: SLVJSFPFOFZJSC-BPEHGKAKSA-N
• XLogP: 8.47
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	8.47
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 butan-2-yl carbonate?

The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate (CID 156664998) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate.

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

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

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

The InChIKey is SLVJSFPFOFZJSC-BPEHGKAKSA-N. The full InChI is InChI=1S/C33H60N5O7PS2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-48(47)22-20-43-46(40,44-26-41-33(39)45-28(3)6-2)27-42-29(4)23-38-25-37-30-31(34)35-24-36-32(30)38/h24-25,28-29H,5-23,26-27H2,1-4H3,(H2,34,35,36)/t28?,29-,46+,48?/m1/s1.

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

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate has a molecular weight of 733.98 g/mol, XLogP of 8.47, 29 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 butan-2-yl carbonate is sourced from PubChem (CID 156664998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).