benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C28H29ClN3O9P — CID 118314714

About benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate

benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 118314714) has the molecular formula C28H29ClN3O9P and a molecular weight of 617.98 g/mol. Its IUPAC name is benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 118314714
• Molecular Formula: C28H29ClN3O9P
• Molecular Weight: 617.98 g/mol
• Exact Mass: 617.13
• IUPAC Name: benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccc(Cl)cc2)O[C@H]1N1C=CC(=O)NC1=C
• InChI: InChI=1S/C28H29ClN3O9P/c1-4-28(36)25(34)23(40-27(28)32-15-14-24(33)30-19(32)3)17-39-42(37,41-22-12-10-21(29)11-13-22)31-18(2)26(35)38-16-20-8-6-5-7-9-20/h1,5-15,18,23,25,27,34,36H,3,16-17H2,2H3,(H,30,33)(H,31,37)/t18-,23+,25+,27+,28+,42?/m0/s1
• InChIKey: LLYPCLHMOKTIEB-MMRORTBGSA-N
• XLogP: 2.43
• TPSA: 155.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.98
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 118314714) is benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc2ccccc2)Oc2ccc(Cl)cc2)O[C@H]1N1C=CC(=O)NC1=C.

What is the InChIKey of benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is LLYPCLHMOKTIEB-MMRORTBGSA-N. The full InChI is InChI=1S/C28H29ClN3O9P/c1-4-28(36)25(34)23(40-27(28)32-15-14-24(33)30-19(32)3)17-39-42(37,41-22-12-10-21(29)11-13-22)31-18(2)26(35)38-16-20-8-6-5-7-9-20/h1,5-15,18,23,25,27,34,36H,3,16-17H2,2H3,(H,30,33)(H,31,37)/t18-,23+,25+,27+,28+,42?/m0/s1.

What are the key properties of benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 617.98 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118314714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).