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

C25H29ClN5O9P — CID 159318377

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

propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159318377) has the molecular formula C25H29ClN5O9P and a molecular weight of 611.97 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159318377
• Molecular Formula: C25H29ClN5O9P
• Molecular Weight: 611.97 g/mol
• Exact Mass: 611.15
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-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(O)(C#CCl)[C@H]1O
• InChI: InChI=1S/C25H29ClN5O9P/c1-14(2)38-22(34)15(3)12-41(36,40-16-7-5-4-6-8-16)37-11-17-19(32)25(35,9-10-26)23(39-17)31-13-28-18-20(31)29-24(27)30-21(18)33/h4-8,13-15,17,19,23,32,35H,11-12H2,1-3H3,(H3,27,29,30,33)/t15-,17-,19+,23-,25?,41+/m1/s1/i11D2
• InChIKey: NYEMHTZNQZIPQC-NNHYSDCWSA-N
• XLogP: 1.77
• TPSA: 201.11 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	611.97
LogP ≤ 5	1.77
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,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 159318377) is propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-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(O)(C#CCl)[C@H]1O.

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

The InChIKey is NYEMHTZNQZIPQC-NNHYSDCWSA-N. The full InChI is InChI=1S/C25H29ClN5O9P/c1-14(2)38-22(34)15(3)12-41(36,40-16-7-5-4-6-8-16)37-11-17-19(32)25(35,9-10-26)23(39-17)31-13-28-18-20(31)29-24(27)30-21(18)33/h4-8,13-15,17,19,23,32,35H,11-12H2,1-3H3,(H3,27,29,30,33)/t15-,17-,19+,23-,25?,41+/m1/s1/i11D2.

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

propan-2-yl (2S)-3-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 611.97 g/mol, XLogP of 1.77, 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,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159318377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).