propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate

C87H159N18O15P3S4 — CID 165071893

IUPACpropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCS(=S)CCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/2C34H63N6O5PS2.C19H33N6O5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-48(47)23-20-21-44-46(42,39-30(5)34(41)45-28(2)3)27-43-29(4)24-40-26-38-31-32(35)36-25-37-33(31)40;1-6-7-8-29-31(27,24-15(5)19(26)30-13(2)3)12-28-14(4)9-25-11-23-16-17(20)21-10-22-18(16)25/h2*25-26,28-30H,6-24,27H2,1-5H3,(H,39,42)(H2,35,36,37);10-11,13-15H,6-9,12H2,1-5H3,(H,24,27)(H2,20,21,22)/t29-,30+,46?,48?;29-,30+,46+,48?;14-,15+,31-/m111/s1
InChIKeySXDPHVMOQACTOK-NJZNDATLSA-N
MW1918.53 g/mol
LogP18.43
Rot. Bonds71

About propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate (PubChem CID 165071893) has the molecular formula C87H159N18O15P3S4 and a molecular weight of 1918.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate
PubChem CID165071893
Molecular FormulaC87H159N18O15P3S4
Molecular Weight1918.53 g/mol
Exact Mass1917.03
IUPAC Namepropan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCS(=S)CCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCO[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/2C34H63N6O5PS2.C19H33N6O5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-48(47)23-20-21-44-46(42,39-30(5)34(41)45-28(2)3)27-43-29(4)24-40-26-38-31-32(35)36-25-37-33(31)40;1-6-7-8-29-31(27,24-15(5)19(26)30-13(2)3)12-28-14(4)9-25-11-23-16-17(20)21-10-22-18(16)25/h2*25-26,28-30H,6-24,27H2,1-5H3,(H,39,42)(H2,35,36,37);10-11,13-15H,6-9,12H2,1-5H3,(H,24,27)(H2,20,21,22)/t29-,30+,46?,48?;29-,30+,46+,48?;14-,15+,31-/m111/s1
InChIKeySXDPHVMOQACTOK-NJZNDATLSA-N
XLogP18.43
TPSA430.44 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds71
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.53
LogP ≤ 518.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

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-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

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
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-ethoxyphosphoryl]amino]propanoate
CID 163197549
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-hexadecylsulfinothioylbutoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156665010
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 156664962
butyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 166551597
2,3-dimethylpentyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphoryl]amino]propanoate
CID 72944473
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate
CID 156664959
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butan-2-yl carbonate
CID 156664998
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 156664985
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl butyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-hexadecylsulfinothioylethoxy)phosphoryl]oxymethyl propyl carbonate
CID 162068947
propyl (2R)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 176870158
[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
CID 155885364

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate (CID 165071893) is propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCS(=S)CCCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCCCCCCCCCCCCCS(=S)CCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C.CCCCO[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-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate?
The InChIKey is SXDPHVMOQACTOK-NJZNDATLSA-N. The full InChI is InChI=1S/2C34H63N6O5PS2.C19H33N6O5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-48(47)23-20-21-44-46(42,39-30(5)34(41)45-28(2)3)27-43-29(4)24-40-26-38-31-32(35)36-25-37-33(31)40;1-6-7-8-29-31(27,24-15(5)19(26)30-13(2)3)12-28-14(4)9-25-11-23-16-17(20)21-10-22-18(16)25/h2*25-26,28-30H,6-24,27H2,1-5H3,(H,39,42)(H2,35,36,37);10-11,13-15H,6-9,12H2,1-5H3,(H,24,27)(H2,20,21,22)/t29-,30+,46?,48?;29-,30+,46+,48?;14-,15+,31-/m111/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate has a molecular weight of 1918.53 g/mol, XLogP of 18.43, 71 rotatable bonds, 6 hydrogen bond donors, and 32 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-butoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfinothioylpropoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 165071893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).