propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate

C130H240N24O20P4S8 — CID 165027480

IUPACpropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/3C33H61N6O5PS2.C31H57N6O5PS2/c3*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-47(46)22-20-43-45(41,38-29(5)33(40)44-27(2)3)26-42-28(4)23-39-25-37-30-31(34)35-24-36-32(30)39;1-6-7-8-9-10-11-12-13-14-15-16-17-19-45(44)20-18-41-43(39,36-27(5)31(38)42-25(2)3)24-40-26(4)21-37-23-35-28-29(32)33-22-34-30(28)37/h3*24-25,27-29H,6-23,26H2,1-5H3,(H,38,41)(H2,34,35,36);22-23,25-27H,6-21,24H2,1-5H3,(H,36,39)(H2,32,33,34)/t28-,29+,45?,47?;28-,29+,45+,47?;28-,29+,45-,47?;26-,27+,43-,45?/m1111/s1
InChIKeyMCUBKLJKCJXZLM-NCAJESLPSA-N
MW2839.93 g/mol
LogP29.11
Rot. Bonds110

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate (PubChem CID 165027480) has the molecular formula C130H240N24O20P4S8 and a molecular weight of 2839.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate
PubChem CID165027480
Molecular FormulaC130H240N24O20P4S8
Molecular Weight2839.93 g/mol
Exact Mass2837.52
IUPAC Namepropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/3C33H61N6O5PS2.C31H57N6O5PS2/c3*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-47(46)22-20-43-45(41,38-29(5)33(40)44-27(2)3)26-42-28(4)23-39-25-37-30-31(34)35-24-36-32(30)39;1-6-7-8-9-10-11-12-13-14-15-16-17-19-45(44)20-18-41-43(39,36-27(5)31(38)42-25(2)3)24-40-26(4)21-37-23-35-28-29(32)33-22-34-30(28)37/h3*24-25,27-29H,6-23,26H2,1-5H3,(H,38,41)(H2,34,35,36);22-23,25-27H,6-21,24H2,1-5H3,(H,36,39)(H2,32,33,34)/t28-,29+,45?,47?;28-,29+,45+,47?;28-,29+,45-,47?;26-,27+,43-,45?/m1111/s1
InChIKeyMCUBKLJKCJXZLM-NCAJESLPSA-N
XLogP29.11
TPSA573.92 Ų
H-Bond Donors8
H-Bond Acceptors44
Rotatable Bonds110
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002839.93
LogP ≤ 529.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate (CID 165027480) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCS(=S)CCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCS(=S)CCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate?
The InChIKey is MCUBKLJKCJXZLM-NCAJESLPSA-N. The full InChI is InChI=1S/3C33H61N6O5PS2.C31H57N6O5PS2/c3*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-47(46)22-20-43-45(41,38-29(5)33(40)44-27(2)3)26-42-28(4)23-39-25-37-30-31(34)35-24-36-32(30)39;1-6-7-8-9-10-11-12-13-14-15-16-17-19-45(44)20-18-41-43(39,36-27(5)31(38)42-25(2)3)24-40-26(4)21-37-23-35-28-29(32)33-22-34-30(28)37/h3*24-25,27-29H,6-23,26H2,1-5H3,(H,38,41)(H2,34,35,36);22-23,25-27H,6-21,24H2,1-5H3,(H,36,39)(H2,32,33,34)/t28-,29+,45?,47?;28-,29+,45+,47?;28-,29+,45-,47?;26-,27+,43-,45?/m1111/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate has a molecular weight of 2839.93 g/mol, XLogP of 29.11, 110 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-tetradecylsulfinothioylethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 165027480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).