3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H41N6O9P — CID 46853421

About 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 46853421) has the molecular formula C31H41N6O9P and a molecular weight of 672.68 g/mol. Its IUPAC name is 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 46853421
• Molecular Formula: C31H41N6O9P
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.27
• IUPAC Name: 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C31H41N6O9P/c1-18(27(39)43-15-14-30(2,3)4)36-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-16-22-24(38)31(5,40)28(45-22)37-17-33-23-25(37)34-29(32)35-26(23)42-6/h7-13,17-18,22,24,28,38,40H,14-16H2,1-6H3,(H,36,41)(H2,32,34,35)/t18-,22+,24+,28?,31+,47?/m0/s1
• InChIKey: JHGIECDRKRVVFM-NRBINZMHSA-N
• XLogP: 3.74
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 46853421) is 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@@H](C)C(=O)OCCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is JHGIECDRKRVVFM-NRBINZMHSA-N. The full InChI is InChI=1S/C31H41N6O9P/c1-18(27(39)43-15-14-30(2,3)4)36-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-16-22-24(38)31(5,40)28(45-22)37-17-33-23-25(37)34-29(32)35-26(23)42-6/h7-13,17-18,22,24,28,38,40H,14-16H2,1-6H3,(H,36,41)(H2,32,34,35)/t18-,22+,24+,28?,31+,47?/m0/s1.

What are the key properties of 3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

3,3-dimethylbutyl (2S)-2-[[[(2R,3R,4R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 672.68 g/mol, XLogP of 3.74, 12 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)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 46853421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).