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

C31H52IN6O10P — CID 90163796

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

3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 90163796) has the molecular formula C31H52IN6O10P and a molecular weight of 826.67 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 90163796
• Molecular Formula: C31H52IN6O10P
• Molecular Weight: 826.67 g/mol
• Exact Mass: 826.25
• IUPAC Name: 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: COc1nc(C)nc2c1nc(I)n2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCCC(C)(C)C)N[C@@H](C)C(=O)OCCC(C)(C)C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C31H52IN6O10P/c1-17(25(40)45-14-12-29(4,5)6)36-49(43,37-18(2)26(41)46-15-13-30(7,8)9)47-16-20-22(39)31(10,42)27(48-20)38-23-21(35-28(38)32)24(44-11)34-19(3)33-23/h17-18,20,22,27,39,42H,12-16H2,1-11H3,(H2,36,37,43)/t17-,18-,20+,22+,27+,31+/m0/s1
• InChIKey: FCUYZBKAJOVYIA-HGUBRSEVSA-N
• XLogP: 3.80
• TPSA: 205.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.67
LogP ≤ 5	3.80
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 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 90163796) is 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

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

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

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

The InChIKey is FCUYZBKAJOVYIA-HGUBRSEVSA-N. The full InChI is InChI=1S/C31H52IN6O10P/c1-17(25(40)45-14-12-29(4,5)6)36-49(43,37-18(2)26(41)46-15-13-30(7,8)9)47-16-20-22(39)31(10,42)27(48-20)38-23-21(35-28(38)32)24(44-11)34-19(3)33-23/h17-18,20,22,27,39,42H,12-16H2,1-11H3,(H2,36,37,43)/t17-,18-,20+,22+,27+,31+/m0/s1.

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

3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 826.67 g/mol, XLogP of 3.80, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(8-iodo-6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-[[(2S)-1-(3,3-dimethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 90163796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).