propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate

C25H35N6O9P — CID 174180538

About propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 174180538) has the molecular formula C25H35N6O9P and a molecular weight of 594.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174180538
• Molecular Formula: C25H35N6O9P
• Molecular Weight: 594.56 g/mol
• Exact Mass: 594.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C1OC(C)(C)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C25H35N6O9P/c1-14(2)37-23(33)15(3)30-41(34,40-16-10-8-7-9-11-16)36-12-17(35-6)19-22(39-25(4,5)38-19)31-13-27-18-20(31)28-24(26)29-21(18)32/h7-11,13-15,17,19,22H,12H2,1-6H3,(H,30,34)(H3,26,28,29,32)/t15-,17+,19?,22?,41?/m0/s1
• InChIKey: IHANSUQVYFMXIA-KHJKIXPWSA-N
• XLogP: 2.50
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.56
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate (CID 174180538) is propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)C1OC(C)(C)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IHANSUQVYFMXIA-KHJKIXPWSA-N. The full InChI is InChI=1S/C25H35N6O9P/c1-14(2)37-23(33)15(3)30-41(34,40-16-10-8-7-9-11-16)36-12-17(35-6)19-22(39-25(4,5)38-19)31-13-27-18-20(31)28-24(26)29-21(18)32/h7-11,13-15,17,19,22H,12H2,1-6H3,(H,30,34)(H3,26,28,29,32)/t15-,17+,19?,22?,41?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 594.56 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R)-2-[5-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174180538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).