2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

C38H51IN7O10P — CID 90163778

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (PubChem CID 90163778) has the molecular formula C38H51IN7O10P and a molecular weight of 923.74 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
• PubChem CID: 90163778
• Molecular Formula: C38H51IN7O10P
• Molecular Weight: 923.74 g/mol
• Exact Mass: 923.25
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C38H51IN7O10P/c1-36(2,3)20-53-31(48)25(22-15-11-9-12-16-22)44-57(51,45-26(23-17-13-10-14-18-23)32(49)54-21-37(4,5)6)55-19-24-28(47)38(7,50)33(56-24)46-29-27(41-34(46)39)30(52-8)43-35(40)42-29/h9-18,24-26,28,33,47,50H,19-21H2,1-8H3,(H2,40,42,43)(H2,44,45,51)/t24-,25+,26+,28-,33-,38-/m1/s1
• InChIKey: YMBLRFBYBHVRRD-ITBMBZGESA-N
• XLogP: 5.00
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate (CID 90163778) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)N[C@H](C(=O)OCC(C)(C)C)c2ccccc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

The InChIKey is YMBLRFBYBHVRRD-ITBMBZGESA-N. The full InChI is InChI=1S/C38H51IN7O10P/c1-36(2,3)20-53-31(48)25(22-15-11-9-12-16-22)44-57(51,45-26(23-17-13-10-14-18-23)32(49)54-21-37(4,5)6)55-19-24-28(47)38(7,50)33(56-24)46-29-27(41-34(46)39)30(52-8)43-35(40)42-29/h9-18,24-26,28,33,47,50H,19-21H2,1-8H3,(H2,40,42,43)(H2,44,45,51)/t24-,25+,26+,28-,33-,38-/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate?

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate has a molecular weight of 923.74 g/mol, XLogP of 5.00, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(1S)-2-(2,2-dimethylpropoxy)-2-oxo-1-phenylethyl]amino]phosphoryl]amino]-2-phenylacetate is sourced from PubChem (CID 90163778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).