propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

C27H35FN3O10P — CID 118221440

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (PubChem CID 118221440) has the molecular formula C27H35FN3O10P and a molecular weight of 611.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 118221440
• Molecular Formula: C27H35FN3O10P
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate
• SMILES: CC(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(C3CC3)cc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F
• InChI: InChI=1S/C27H35FN3O10P/c1-15(2)38-24(34)16(3)30-42(36,41-20-10-8-19(9-11-20)18-6-7-18)37-14-21-23(39-17(4)32)27(5,28)25(40-21)31-13-12-22(33)29-26(31)35/h8-13,15-16,18,21,23,25H,6-7,14H2,1-5H3,(H,30,36)(H,29,33,35)/t16-,21+,23+,25+,27+,42-/m0/s1
• InChIKey: ZFSHLJXSOPWCQY-ATZNPQOTSA-N
• XLogP: 3.10
• TPSA: 164.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate (CID 118221440) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is CC(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccc(C3CC3)cc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

The InChIKey is ZFSHLJXSOPWCQY-ATZNPQOTSA-N. The full InChI is InChI=1S/C27H35FN3O10P/c1-15(2)38-24(34)16(3)30-42(36,41-20-10-8-19(9-11-20)18-6-7-18)37-14-21-23(39-17(4)32)27(5,28)25(40-21)31-13-12-22(33)29-26(31)35/h8-13,15-16,18,21,23,25H,6-7,14H2,1-5H3,(H,30,36)(H,29,33,35)/t16-,21+,23+,25+,27+,42-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 611.56 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(4-cyclopropylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 118221440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).