cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate

C43H60N7O6P — CID 162724553

IUPACcyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1)N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C43H60N7O6P/c1-32(26-50-30-47-37-38(44)45-29-46-39(37)50)56-31-57(53,48-42(2,24-33-16-8-4-9-17-33)40(51)54-27-35-20-12-6-13-21-35)49-43(3,25-34-18-10-5-11-19-34)41(52)55-28-36-22-14-7-15-23-36/h4-5,8-11,16-19,29-30,32,35-36H,6-7,12-15,20-28,31H2,1-3H3,(H2,44,45,46)(H2,48,49,53)/t32-,42+,43+/m1/s1
InChIKeyQYHWOMPLZHLEEC-NZQDFUIRSA-N
MW801.97 g/mol
LogP7.39
Rot. Bonds19

About cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate

cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate (PubChem CID 162724553) has the molecular formula C43H60N7O6P and a molecular weight of 801.97 g/mol. Its IUPAC name is cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate
PubChem CID162724553
Molecular FormulaC43H60N7O6P
Molecular Weight801.97 g/mol
Exact Mass801.43
IUPAC Namecyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1)N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1
InChIInChI=1S/C43H60N7O6P/c1-32(26-50-30-47-37-38(44)45-29-46-39(37)50)56-31-57(53,48-42(2,24-33-16-8-4-9-17-33)40(51)54-27-35-20-12-6-13-21-35)49-43(3,25-34-18-10-5-11-19-34)41(52)55-28-36-22-14-7-15-23-36/h4-5,8-11,16-19,29-30,32,35-36H,6-7,12-15,20-28,31H2,1-3H3,(H2,44,45,46)(H2,48,49,53)/t32-,42+,43+/m1/s1
InChIKeyQYHWOMPLZHLEEC-NZQDFUIRSA-N
XLogP7.39
TPSA172.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate with MolForge

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Related Compounds

(4,4-difluorocyclohexyl)methyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(4,4-difluorocyclohexyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 164738058
cyclopentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(1-cyclopentyloxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724806
cyclohexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-cyclopentyloxy-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 137360515
cyclohexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
CID 137360708
benzyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenylmethoxyphosphoryl]amino]acetate
CID 134490297
hexyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 162724718
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(4-chlorophenyl)propan-2-ylamino]phosphoryl]amino]-2-methylpropanoic acid
CID 166756607
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
ethyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 144982380
2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431339
2-[[[(2S)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
CID 139431294
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclohexanecarbonyloxymethoxy)phosphoryl]oxymethyl cyclohexanecarboxylate
CID 141131132

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate?
The IUPAC name of cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate (CID 162724553) is cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate.
What is the SMILES notation for cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate?
The canonical SMILES for cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1)N[C@@](C)(Cc1ccccc1)C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate?
The InChIKey is QYHWOMPLZHLEEC-NZQDFUIRSA-N. The full InChI is InChI=1S/C43H60N7O6P/c1-32(26-50-30-47-37-38(44)45-29-46-39(37)50)56-31-57(53,48-42(2,24-33-16-8-4-9-17-33)40(51)54-27-35-20-12-6-13-21-35)49-43(3,25-34-18-10-5-11-19-34)41(52)55-28-36-22-14-7-15-23-36/h4-5,8-11,16-19,29-30,32,35-36H,6-7,12-15,20-28,31H2,1-3H3,(H2,44,45,46)(H2,48,49,53)/t32-,42+,43+/m1/s1.
What are the key properties of cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate?
cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate has a molecular weight of 801.97 g/mol, XLogP of 7.39, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-(cyclohexylmethoxy)-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 162724553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).