[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium

C19H19Cl2FN3O9P — CID 151177374

About [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium

[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium (PubChem CID 151177374) has the molecular formula C19H19Cl2FN3O9P and a molecular weight of 554.25 g/mol. Its IUPAC name is [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium.

Molecular Properties

• Compound Name: [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
• PubChem CID: 151177374
• Molecular Formula: C19H19Cl2FN3O9P
• Molecular Weight: 554.25 g/mol
• Exact Mass: 553.02
• IUPAC Name: [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium
• SMILES: C[C@H](/N=[P+](\[O-])Oc1ccc(Cl)c(Cl)c1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C19H19Cl2FN3O9P/c1-8(16(28)29)24-35(31)34-10-4-3-9(20)13(21)14(10)32-7-11-15(27)19(2,22)17(33-11)25-6-5-12(26)23-18(25)30/h3-6,8,11,15,17,27H,7H2,1-2H3,(H,28,29)(H,23,26,30)/t8-,11+,15+,17+,19+/m0/s1
• InChIKey: NDNZJZDUEFBTNI-QYRNYSQTSA-N
• XLogP: 1.62
• TPSA: 175.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.25
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium?

The IUPAC name of [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium (CID 151177374) is [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium.

What is the SMILES notation for [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium?

The canonical SMILES for [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium is C[C@H](/N=[P+](\[O-])Oc1ccc(Cl)c(Cl)c1OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)C(=O)O.

What is the InChIKey of [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium?

The InChIKey is NDNZJZDUEFBTNI-QYRNYSQTSA-N. The full InChI is InChI=1S/C19H19Cl2FN3O9P/c1-8(16(28)29)24-35(31)34-10-4-3-9(20)13(21)14(10)32-7-11-15(27)19(2,22)17(33-11)25-6-5-12(26)23-18(25)30/h3-6,8,11,15,17,27H,7H2,1-2H3,(H,28,29)(H,23,26,30)/t8-,11+,15+,17+,19+/m0/s1.

What are the key properties of [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium?

[(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium has a molecular weight of 554.25 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-carboxyethyl]imino-[3,4-dichloro-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phenoxy]-oxidophosphanium is sourced from PubChem (CID 151177374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).