propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34FN6O7P — CID 161043299

About propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161043299) has the molecular formula C25H34FN6O7P and a molecular weight of 580.55 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161043299
• Molecular Formula: C25H34FN6O7P
• Molecular Weight: 580.55 g/mol
• Exact Mass: 580.22
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@H]3F)c2n1
• InChI: InChI=1S/C25H34FN6O7P/c1-14(2)37-25(34)15(3)30-40(35,39-17-10-8-7-9-11-17)36-12-18-21(33)19(26)24(38-18)32-13-27-20-22(31(5)6)28-16(4)29-23(20)32/h7-11,13-15,18-19,21,24,33H,12H2,1-6H3,(H,30,35)/t15-,18-,19+,21-,24-,40?/m1/s1
• InChIKey: IOVDJGHERRHPCE-LAIICTGMSA-N
• XLogP: 2.93
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
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 propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161043299) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@H]3F)c2n1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IOVDJGHERRHPCE-LAIICTGMSA-N. The full InChI is InChI=1S/C25H34FN6O7P/c1-14(2)37-25(34)15(3)30-40(35,39-17-10-8-7-9-11-17)36-12-18-21(33)19(26)24(38-18)32-13-27-20-22(31(5)6)28-16(4)29-23(20)32/h7-11,13-15,18-19,21,24,33H,12H2,1-6H3,(H,30,35)/t15-,18-,19+,21-,24-,40?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 580.55 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161043299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).