propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

C29H35ClFN6O6PS — CID 134165635

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (PubChem CID 134165635) has the molecular formula C29H35ClFN6O6PS and a molecular weight of 681.13 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• PubChem CID: 134165635
• Molecular Formula: C29H35ClFN6O6PS
• Molecular Weight: 681.13 g/mol
• Exact Mass: 680.17
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
• SMILES: CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@H]1F
• InChI: InChI=1S/C29H35ClFN6O6PS/c1-16(2)41-28(39)17(3)36-44(45,43-21-12-8-10-19-9-6-7-11-20(19)21)40-14-29(13-30)24(38)22(31)27(42-29)37-15-33-23-25(32-5)34-18(4)35-26(23)37/h6-12,15-17,22,24,27,38H,13-14H2,1-5H3,(H,36,45)(H,32,34,35)/t17-,22-,24-,27+,29+,44+/m0/s1
• InChIKey: BTEKDVQMCWFDQN-VGWHKZPPSA-N
• XLogP: 4.78
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.13
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate (CID 134165635) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)[C@@H](O)[C@@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

The InChIKey is BTEKDVQMCWFDQN-VGWHKZPPSA-N. The full InChI is InChI=1S/C29H35ClFN6O6PS/c1-16(2)41-28(39)17(3)36-44(45,43-21-12-8-10-19-9-6-7-11-20(19)21)40-14-29(13-30)24(38)22(31)27(42-29)37-15-33-23-25(32-5)34-18(4)35-26(23)37/h6-12,15-17,22,24,27,38H,13-14H2,1-5H3,(H,36,45)(H,32,34,35)/t17-,22-,24-,27+,29+,44+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate has a molecular weight of 681.13 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 134165635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).