2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C29H47IN7O10P — CID 90150071

About 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 90150071) has the molecular formula C29H47IN7O10P and a molecular weight of 811.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 90150071
• Molecular Formula: C29H47IN7O10P
• Molecular Weight: 811.61 g/mol
• Exact Mass: 811.22
• IUPAC Name: 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(NC(C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OC2CCCCC2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C29H47IN7O10P/c1-15(23(39)44-14-28(3,4)5)35-48(42,36-16(2)24(40)46-17-11-9-8-10-12-17)45-13-18-20(38)29(6,41)25(47-18)37-21-19(32-26(37)30)22(43-7)34-27(31)33-21/h15-18,20,25,38,41H,8-14H2,1-7H3,(H2,31,33,34)(H2,35,36,42)/t15?,16-,18+,20+,25+,29+,48?/m0/s1
• InChIKey: KEWNBUBLTJSYNC-DMYSZJDASA-N
• XLogP: 2.58
• TPSA: 231.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.61
LogP ≤ 5	2.58
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 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 90150071) is 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

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

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

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

The InChIKey is KEWNBUBLTJSYNC-DMYSZJDASA-N. The full InChI is InChI=1S/C29H47IN7O10P/c1-15(23(39)44-14-28(3,4)5)35-48(42,36-16(2)24(40)46-17-11-9-8-10-12-17)45-13-18-20(38)29(6,41)25(47-18)37-21-19(32-26(37)30)22(43-7)34-27(31)33-21/h15-18,20,25,38,41H,8-14H2,1-7H3,(H2,31,33,34)(H2,35,36,42)/t15?,16-,18+,20+,25+,29+,48?/m0/s1.

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

2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 811.61 g/mol, XLogP of 2.58, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-8-iodo-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 90150071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).