benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H29ClN3O10P — CID 91590992

About benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 91590992) has the molecular formula C27H29ClN3O10P and a molecular weight of 621.97 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 91590992
• Molecular Formula: C27H29ClN3O10P
• Molecular Weight: 621.97 g/mol
• Exact Mass: 621.13
• IUPAC Name: benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@]1(C=CCl)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H29ClN3O10P/c1-18(25(35)38-16-19-8-4-2-5-9-19)30-42(37,41-20-10-6-3-7-11-20)39-17-27(13-14-28)23(34)22(33)24(40-27)31-15-12-21(32)29-26(31)36/h2-15,18,22-24,33-34H,16-17H2,1H3,(H,30,37)(H,29,32,36)/t18-,22+,23-,24+,27+,42?/m0/s1
• InChIKey: PSMHXMLHRRZMOT-NNBJEJAJSA-N
• XLogP: 2.20
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.97
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
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 benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 91590992) is benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@]1(C=CCl)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PSMHXMLHRRZMOT-NNBJEJAJSA-N. The full InChI is InChI=1S/C27H29ClN3O10P/c1-18(25(35)38-16-19-8-4-2-5-9-19)30-42(37,41-20-10-6-3-7-11-20)39-17-27(13-14-28)23(34)22(33)24(40-27)31-15-12-21(32)29-26(31)36/h2-15,18,22-24,33-34H,16-17H2,1H3,(H,30,37)(H,29,32,36)/t18-,22+,23-,24+,27+,42?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 621.97 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(2R,3S,4R,5R)-2-(2-chloroethenyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 91590992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).