propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

C29H39N6O10P — CID 66804494

About propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 66804494) has the molecular formula C29H39N6O10P and a molecular weight of 662.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 66804494
• Molecular Formula: C29H39N6O10P
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C29H39N6O10P/c1-7-20(36)41-24-23(43-28(25(24)42-21(37)8-2)35-15-33-22-26(30)31-14-32-27(22)35)18(6)44-46(39,45-19-12-10-9-11-13-19)34-17(5)29(38)40-16(3)4/h9-18,23-25,28H,7-8H2,1-6H3,(H,34,39)(H2,30,31,32)/t17-,18-,23+,24+,25+,28+,46?/m0/s1
• InChIKey: FOHLLORVKOPQOD-IQWVTKJFSA-N
• XLogP: 3.47
• TPSA: 205.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate (CID 66804494) is propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is FOHLLORVKOPQOD-IQWVTKJFSA-N. The full InChI is InChI=1S/C29H39N6O10P/c1-7-20(36)41-24-23(43-28(25(24)42-21(37)8-2)35-15-33-22-26(30)31-14-32-27(22)35)18(6)44-46(39,45-19-12-10-9-11-13-19)34-17(5)29(38)40-16(3)4/h9-18,23-25,28H,7-8H2,1-6H3,(H,34,39)(H2,30,31,32)/t17-,18-,23+,24+,25+,28+,46?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 662.64 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S)-1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-di(propanoyloxy)oxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 66804494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).