cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H38IN6O9P — CID 90149809

About cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 90149809) has the molecular formula C31H38IN6O9P and a molecular weight of 796.56 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 90149809
• Molecular Formula: C31H38IN6O9P
• Molecular Weight: 796.56 g/mol
• Exact Mass: 796.15
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C31H38IN6O9P/c1-17(27(40)45-19-12-5-4-6-13-19)37-48(42,47-21-15-9-11-18-10-7-8-14-20(18)21)44-16-22-24(39)31(2,41)28(46-22)38-25-23(34-29(38)32)26(43-3)36-30(33)35-25/h7-11,14-15,17,19,22,24,28,39,41H,4-6,12-13,16H2,1-3H3,(H,37,42)(H2,33,35,36)/t17-,22+,24+,28+,31+,48?/m0/s1
• InChIKey: PMCUKBOPPOJRKX-ONNZKAHBSA-N
• XLogP: 4.24
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.56
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 90149809) is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is PMCUKBOPPOJRKX-ONNZKAHBSA-N. The full InChI is InChI=1S/C31H38IN6O9P/c1-17(27(40)45-19-12-5-4-6-13-19)37-48(42,47-21-15-9-11-18-10-7-8-14-20(18)21)44-16-22-24(39)31(2,41)28(46-22)38-25-23(34-29(38)32)26(43-3)36-30(33)35-25/h7-11,14-15,17,19,22,24,28,39,41H,4-6,12-13,16H2,1-3H3,(H,37,42)(H2,33,35,36)/t17-,22+,24+,28+,31+,48?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 796.56 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90149809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).