propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C26H33N6O8P — CID 162005687

About propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 162005687) has the molecular formula C26H33N6O8P and a molecular weight of 590.57 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 162005687
• Molecular Formula: C26H33N6O8P
• Molecular Weight: 590.57 g/mol
• Exact Mass: 590.22
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(N)(C#CC)[C@H]1O
• InChI: InChI=1S/C26H33N6O8P/c1-5-11-26(28)20(33)18(39-24(26)32-14-29-19-21(32)30-25(27)31-22(19)34)12-37-41(36,40-17-9-7-6-8-10-17)13-16(4)23(35)38-15(2)3/h6-10,14-16,18,20,24,33H,12-13,28H2,1-4H3,(H3,27,30,31,34)/t16-,18-,20+,24-,26?,41+/m1/s1/i12D2
• InChIKey: NRZLZEMMMMQSSF-STSDAHAGSA-N
• XLogP: 1.56
• TPSA: 206.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 162005687) is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is [2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(N)(C#CC)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is NRZLZEMMMMQSSF-STSDAHAGSA-N. The full InChI is InChI=1S/C26H33N6O8P/c1-5-11-26(28)20(33)18(39-24(26)32-14-29-19-21(32)30-25(27)31-22(19)34)12-37-41(36,40-17-9-7-6-8-10-17)13-16(4)23(35)38-15(2)3/h6-10,14-16,18,20,24,33H,12-13,28H2,1-4H3,(H3,27,30,31,34)/t16-,18-,20+,24-,26?,41+/m1/s1/i12D2.

What are the key properties of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 590.57 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-prop-1-ynyloxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 162005687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).