2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C31H40ClFN7O6PS — CID 137482229

About 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 137482229) has the molecular formula C31H40ClFN7O6PS and a molecular weight of 724.20 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 137482229
• Molecular Formula: C31H40ClFN7O6PS
• Molecular Weight: 724.20 g/mol
• Exact Mass: 723.22
• IUPAC Name: 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: C[C@H](N[P@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C31H40ClFN7O6PS/c1-18(28(42)43-15-30(2,3)4)38-47(48,46-21-13-9-11-19-10-7-8-12-20(19)21)44-16-31(14-32)24(41)22(33)27(45-31)40-17-35-23-25(39(5)6)36-29(34)37-26(23)40/h7-13,17-18,22,24,27,41H,14-16H2,1-6H3,(H,38,48)(H2,34,36,37)/t18-,22+,24-,27+,31+,47-/m0/s1
• InChIKey: WQLRTKVUGVMVPW-IFHMYORZSA-N
• XLogP: 4.72
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.20
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 137482229) is 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is C[C@H](N[P@](=S)(OC[C@@]1(CCl)O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@H](F)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C.

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

The InChIKey is WQLRTKVUGVMVPW-IFHMYORZSA-N. The full InChI is InChI=1S/C31H40ClFN7O6PS/c1-18(28(42)43-15-30(2,3)4)38-47(48,46-21-13-9-11-19-10-7-8-12-20(19)21)44-16-31(14-32)24(41)22(33)27(45-31)40-17-35-23-25(39(5)6)36-29(34)37-26(23)40/h7-13,17-18,22,24,27,41H,14-16H2,1-6H3,(H,38,48)(H2,34,36,37)/t18-,22+,24-,27+,31+,47-/m0/s1.

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

2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 724.20 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 137482229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).