2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H38N5O8P — CID 66804457

About 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 66804457) has the molecular formula C30H38N5O8P and a molecular weight of 627.64 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 66804457
• Molecular Formula: C30H38N5O8P
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.25
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](C)OP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C30H38N5O8P/c1-17-23-27(32-15-31-17)35(16-33-23)28-25(37)24(36)26(41-28)19(3)42-44(39,34-18(2)29(38)40-14-30(4,5)6)43-22-13-9-11-20-10-7-8-12-21(20)22/h7-13,15-16,18-19,24-26,28,36-37H,14H2,1-6H3,(H,34,39)/t18-,19-,24-,25+,26+,28+,44?/m0/s1
• InChIKey: FFFJMDZTWJSMPD-KDMQNTLNSA-N
• XLogP: 4.07
• TPSA: 167.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 66804457) is 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is Cc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](C)OP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@H]1O.

What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is FFFJMDZTWJSMPD-KDMQNTLNSA-N. The full InChI is InChI=1S/C30H38N5O8P/c1-17-23-27(32-15-31-17)35(16-33-23)28-25(37)24(36)26(41-28)19(3)42-44(39,34-18(2)29(38)40-14-30(4,5)6)43-22-13-9-11-20-10-7-8-12-21(20)22/h7-13,15-16,18-19,24-26,28,36-37H,14H2,1-6H3,(H,34,39)/t18-,19-,24-,25+,26+,28+,44?/m0/s1.

What are the key properties of 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 627.64 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(1S)-1-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66804457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).