cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C42H56N7O10P — CID 56925377

About cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 56925377) has the molecular formula C42H56N7O10P and a molecular weight of 849.92 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 56925377
• Molecular Formula: C42H56N7O10P
• Molecular Weight: 849.92 g/mol
• Exact Mass: 849.38
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C42H56N7O10P/c1-42(53)35(50)33(59-40(42)49-26-44-34-36(49)45-41(43)46-37(34)55-2)25-56-60(54,47-31(23-27-15-7-3-8-16-27)38(51)57-29-19-11-5-12-20-29)48-32(24-28-17-9-4-10-18-28)39(52)58-30-21-13-6-14-22-30/h3-4,7-10,15-18,26,29-33,35,40,50,53H,5-6,11-14,19-25H2,1-2H3,(H2,43,45,46)(H2,47,48,54)/t31-,32-,33+,35+,40+,42+/m0/s1
• InChIKey: IUBAEZNJEVGOPA-LLNUUHAJSA-N
• XLogP: 4.70
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.92
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 56925377) is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)N[C@@H](Cc2ccccc2)C(=O)OC2CCCCC2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is IUBAEZNJEVGOPA-LLNUUHAJSA-N. The full InChI is InChI=1S/C42H56N7O10P/c1-42(53)35(50)33(59-40(42)49-26-44-34-36(49)45-41(43)46-37(34)55-2)25-56-60(54,47-31(23-27-15-7-3-8-16-27)38(51)57-29-19-11-5-12-20-29)48-32(24-28-17-9-4-10-18-28)39(52)58-30-21-13-6-14-22-30/h3-4,7-10,15-18,26,29-33,35,40,50,53H,5-6,11-14,19-25H2,1-2H3,(H2,43,45,46)(H2,47,48,54)/t31-,32-,33+,35+,40+,42+/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 849.92 g/mol, XLogP of 4.70, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 56925377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).