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

C29H35IN7O10P — CID 90150052

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

oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate (PubChem CID 90150052) has the molecular formula C29H35IN7O10P and a molecular weight of 799.52 g/mol. Its IUPAC name is oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
• PubChem CID: 90150052
• Molecular Formula: C29H35IN7O10P
• Molecular Weight: 799.52 g/mol
• Exact Mass: 799.12
• IUPAC Name: oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2cccc3ncccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C29H35IN7O10P/c1-15(25(39)45-16-9-12-43-13-10-16)36-48(41,47-19-8-4-7-18-17(19)6-5-11-32-18)44-14-20-22(38)29(2,40)26(46-20)37-23-21(33-27(37)30)24(42-3)35-28(31)34-23/h4-8,11,15-16,20,22,26,38,40H,9-10,12-14H2,1-3H3,(H,36,41)(H2,31,34,35)/t15-,20+,22+,26+,29+,48?/m0/s1
• InChIKey: KWKKLSLHZOFMRS-VDMJIMGFSA-N
• XLogP: 2.48
• TPSA: 224.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.52
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate (CID 90150052) is oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate.

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

The canonical SMILES for oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCOCC2)Oc2cccc3ncccc23)[C@@H](O)[C@@]1(C)O.

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

The InChIKey is KWKKLSLHZOFMRS-VDMJIMGFSA-N. The full InChI is InChI=1S/C29H35IN7O10P/c1-15(25(39)45-16-9-12-43-13-10-16)36-48(41,47-19-8-4-7-18-17(19)6-5-11-32-18)44-14-20-22(38)29(2,40)26(46-20)37-23-21(33-27(37)30)24(42-3)35-28(31)34-23/h4-8,11,15-16,20,22,26,38,40H,9-10,12-14H2,1-3H3,(H,36,41)(H2,31,34,35)/t15-,20+,22+,26+,29+,48?/m0/s1.

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

oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate has a molecular weight of 799.52 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-quinolin-5-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90150052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).