benzyl (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

C32H34IN6O9P — CID 90163715

About benzyl (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

benzyl (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 90163715) has the molecular formula C32H34IN6O9P and a molecular weight of 804.53 g/mol. Its IUPAC name is benzyl (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: benzyl (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: 90163715
• Molecular Formula: C32H34IN6O9P
• Molecular Weight: 804.53 g/mol
• Exact Mass: 804.12
• IUPAC Name: benzyl (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)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C32H34IN6O9P/c1-18(28(41)45-16-19-10-5-4-6-11-19)38-49(43,48-22-15-9-13-20-12-7-8-14-21(20)22)46-17-23-25(40)32(2,42)29(47-23)39-26-24(35-30(39)33)27(44-3)37-31(34)36-26/h4-15,18,23,25,29,40,42H,16-17H2,1-3H3,(H,38,43)(H2,34,36,37)/t18-,23+,25+,29+,32+,49?/m0/s1
• InChIKey: YDWOPGDBCJXGDS-XLQKHPDBSA-N
• XLogP: 4.11
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.53
LogP ≤ 5	4.11
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 benzyl (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 benzyl (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 90163715) is benzyl (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 benzyl (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 benzyl (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)OCc2ccccc2)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of benzyl (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 YDWOPGDBCJXGDS-XLQKHPDBSA-N. The full InChI is InChI=1S/C32H34IN6O9P/c1-18(28(41)45-16-19-10-5-4-6-11-19)38-49(43,48-22-15-9-13-20-12-7-8-14-21(20)22)46-17-23-25(40)32(2,42)29(47-23)39-26-24(35-30(39)33)27(44-3)37-31(34)36-26/h4-15,18,23,25,29,40,42H,16-17H2,1-3H3,(H,38,43)(H2,34,36,37)/t18-,23+,25+,29+,32+,49?/m0/s1.

What are the key properties of benzyl (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?

benzyl (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 804.53 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (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 90163715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).