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]-4-methylpentanoate

C28H41N6O9P — CID 174180528

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]-4-methylpentanoate

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]-4-methylpentanoate (PubChem CID 174180528) has the molecular formula C28H41N6O9P and a molecular weight of 636.64 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]-4-methylpentanoate.

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]-4-methylpentanoate
• PubChem CID: 174180528
• Molecular Formula: C28H41N6O9P
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.27
• 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]-4-methylpentanoate
• SMILES: CO[C@H](COP(=O)(N[C@@H](CC(C)C)C(=O)OC(C)C)Oc1ccccc1)C1OC(C)(C)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C28H41N6O9P/c1-16(2)13-19(26(36)40-17(3)4)33-44(37,43-18-11-9-8-10-12-18)39-14-20(38-7)22-25(42-28(5,6)41-22)34-15-30-21-23(34)31-27(29)32-24(21)35/h8-12,15-17,19-20,22,25H,13-14H2,1-7H3,(H,33,37)(H3,29,31,32,35)/t19-,20+,22?,25?,44?/m0/s1
• InChIKey: NKYFWYREDINQBC-IJTHQXESSA-N
• XLogP: 3.53
• TPSA: 191.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	3.53
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]-4-methylpentanoate?

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]-4-methylpentanoate (CID 174180528) 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]-4-methylpentanoate.

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]-4-methylpentanoate?

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]-4-methylpentanoate is CO[C@H](COP(=O)(N[C@@H](CC(C)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]-4-methylpentanoate?

The InChIKey is NKYFWYREDINQBC-IJTHQXESSA-N. The full InChI is InChI=1S/C28H41N6O9P/c1-16(2)13-19(26(36)40-17(3)4)33-44(37,43-18-11-9-8-10-12-18)39-14-20(38-7)22-25(42-28(5,6)41-22)34-15-30-21-23(34)31-27(29)32-24(21)35/h8-12,15-17,19-20,22,25H,13-14H2,1-7H3,(H,33,37)(H3,29,31,32,35)/t19-,20+,22?,25?,44?/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]-4-methylpentanoate?

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]-4-methylpentanoate has a molecular weight of 636.64 g/mol, XLogP of 3.53, 14 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]-4-methylpentanoate is sourced from PubChem (CID 174180528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).