[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C34H62N5O7PS2 — CID 156665010

About [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 156665010) has the molecular formula C34H62N5O7PS2 and a molecular weight of 748.01 g/mol. Its IUPAC name is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 156665010
• Molecular Formula: C34H62N5O7PS2
• Molecular Weight: 748.01 g/mol
• Exact Mass: 747.38
• IUPAC Name: [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: CCCCCCCCCCCCCCCCS(=S)CCCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
• InChI: InChI=1S/C34H62N5O7PS2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-49(48)23-20-18-21-44-47(41,45-27-42-34(40)46-29(2)3)28-43-30(4)24-39-26-38-31-32(35)36-25-37-33(31)39/h25-26,29-30H,5-24,27-28H2,1-4H3,(H2,35,36,37)/t30-,47+,49?/m1/s1
• InChIKey: NFUPYLPXBZKUDQ-ZTSFORPISA-N
• XLogP: 8.86
• TPSA: 149.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.01
LogP ≤ 5	8.86
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-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 156665010) is [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CCCCCCCCCCCCCCCCS(=S)CCCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.

What is the InChIKey of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is NFUPYLPXBZKUDQ-ZTSFORPISA-N. The full InChI is InChI=1S/C34H62N5O7PS2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-49(48)23-20-18-21-44-47(41,45-27-42-34(40)46-29(2)3)28-43-30(4)24-39-26-38-31-32(35)36-25-37-33(31)39/h25-26,29-30H,5-24,27-28H2,1-4H3,(H2,35,36,37)/t30-,47+,49?/m1/s1.

What are the key properties of [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 748.01 g/mol, XLogP of 8.86, 30 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-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 156665010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).