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

C36H60N7O10P — CID 56926815

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

cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate (PubChem CID 56926815) has the molecular formula C36H60N7O10P and a molecular weight of 781.89 g/mol. Its IUPAC name is cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate
• PubChem CID: 56926815
• Molecular Formula: C36H60N7O10P
• Molecular Weight: 781.89 g/mol
• Exact Mass: 781.41
• IUPAC Name: cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NP(=O)(N[C@H](C(=O)OC1CCCCC1)[C@@H](C)CC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)OC1CCCCC1
• InChI: InChI=1S/C36H60N7O10P/c1-7-21(3)26(32(45)51-23-15-11-9-12-16-23)41-54(48,42-27(22(4)8-2)33(46)52-24-17-13-10-14-18-24)50-19-25-29(44)36(5,47)34(53-25)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h20-27,29,34,44,47H,7-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t21-,22-,25+,26-,27-,29+,34+,36+/m0/s1
• InChIKey: XKIRHOVJRQWXGR-DWLRYXFCSA-N
• XLogP: 4.31
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.89
LogP ≤ 5	4.31
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,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate?

The IUPAC name of cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate (CID 56926815) is cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate.

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

The canonical SMILES for cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NP(=O)(N[C@H](C(=O)OC1CCCCC1)[C@@H](C)CC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)OC1CCCCC1.

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

The InChIKey is XKIRHOVJRQWXGR-DWLRYXFCSA-N. The full InChI is InChI=1S/C36H60N7O10P/c1-7-21(3)26(32(45)51-23-15-11-9-12-16-23)41-54(48,42-27(22(4)8-2)33(46)52-24-17-13-10-14-18-24)50-19-25-29(44)36(5,47)34(53-25)43-20-38-28-30(43)39-35(37)40-31(28)49-6/h20-27,29,34,44,47H,7-19H2,1-6H3,(H2,37,39,40)(H2,41,42,48)/t21-,22-,25+,26-,27-,29+,34+,36+/m0/s1.

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

cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate has a molecular weight of 781.89 g/mol, XLogP of 4.31, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S,3S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S,3S)-1-cyclohexyloxy-3-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-3-methylpentanoate is sourced from PubChem (CID 56926815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).