2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C31H37FN7O7P — CID 139294612

About 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 139294612) has the molecular formula C31H37FN7O7P and a molecular weight of 669.65 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 139294612
• Molecular Formula: C31H37FN7O7P
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.25
• IUPAC Name: 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(NC)nc(N)nc21
• InChI: InChI=1S/C31H37FN7O7P/c1-7-31(32)24(40)22(45-28(31)39-17-35-23-25(34-6)36-29(33)37-26(23)39)15-44-47(42,38-18(2)27(41)43-16-30(3,4)5)46-21-14-10-12-19-11-8-9-13-20(19)21/h1,8-14,17-18,22,24,28,40H,15-16H2,2-6H3,(H,38,42)(H3,33,34,36,37)/t18-,22-,24-,28-,31-,47-/m1/s1
• InChIKey: CCCCPZPPMHKXNK-ZYAFXDNCSA-N
• XLogP: 3.97
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 139294612) is 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=O)(N[C@H](C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)O[C@H]1n1cnc2c(NC)nc(N)nc21.

What is the InChIKey of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is CCCCPZPPMHKXNK-ZYAFXDNCSA-N. The full InChI is InChI=1S/C31H37FN7O7P/c1-7-31(32)24(40)22(45-28(31)39-17-35-23-25(34-6)36-29(33)37-26(23)39)15-44-47(42,38-18(2)27(41)43-16-30(3,4)5)46-21-14-10-12-19-11-8-9-13-20(19)21/h1,8-14,17-18,22,24,28,40H,15-16H2,2-6H3,(H,38,42)(H3,33,34,36,37)/t18-,22-,24-,28-,31-,47-/m1/s1.

What are the key properties of 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 669.65 g/mol, XLogP of 3.97, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139294612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).