propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

C23H31F2N4O8P — CID 159187913

About propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 159187913) has the molecular formula C23H31F2N4O8P and a molecular weight of 562.50 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159187913
• Molecular Formula: C23H31F2N4O8P
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.20
• IUPAC Name: propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-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](n2cc(F)c(N)nc2=O)C(N)(CF)[C@H]1O
• InChI: InChI=1S/C23H31F2N4O8P/c1-13(2)35-20(31)14(3)11-38(33,37-15-7-5-4-6-8-15)34-10-17-18(30)23(27,12-24)21(36-17)29-9-16(25)19(26)28-22(29)32/h4-9,13-14,17-18,21,30H,10-12,27H2,1-3H3,(H2,26,28,32)/t14-,17-,18+,21-,23?,38+/m1/s1/i10D2
• InChIKey: CCJIHISAEPOHGG-YPHWBOJQSA-N
• XLogP: 1.77
• TPSA: 178.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 159187913) is propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-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](n2cc(F)c(N)nc2=O)C(N)(CF)[C@H]1O.

What is the InChIKey of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is CCJIHISAEPOHGG-YPHWBOJQSA-N. The full InChI is InChI=1S/C23H31F2N4O8P/c1-13(2)35-20(31)14(3)11-38(33,37-15-7-5-4-6-8-15)34-10-17-18(30)23(27,12-24)21(36-17)29-9-16(25)19(26)28-22(29)32/h4-9,13-14,17-18,21,30H,10-12,27H2,1-3H3,(H2,26,28,32)/t14-,17-,18+,21-,23?,38+/m1/s1/i10D2.

What are the key properties of propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 562.50 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159187913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).