[(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium

C18H20FN6O9P+2 — CID 126713709

About [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium

[(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium (PubChem CID 126713709) has the molecular formula C18H20FN6O9P+2 and a molecular weight of 514.36 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium
• PubChem CID: 126713709
• Molecular Formula: C18H20FN6O9P+2
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.10
• IUPAC Name: [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium
• SMILES: CC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=N)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F
• InChI: InChI=1S/C18H18FN6O9P/c1-10(16(28)29)25(34-11-5-3-2-4-6-11)35(31)32-9-18(22-23-20)14(19)13(27)15(33-18)24-8-7-12(26)21-17(24)30/h2-8,10,13-15,20,27H,9H2,1H3/p+2/t10?,13-,14+,15-,18-/m1/s1
• InChIKey: MBCHMQYZBNROLR-YNIFUKPGSA-P
• XLogP: 0.45
• TPSA: 210.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium?

The IUPAC name of [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium (CID 126713709) is [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium.

What is the SMILES notation for [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium?

The canonical SMILES for [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium is CC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=N)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F.

What is the InChIKey of [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium?

The InChIKey is MBCHMQYZBNROLR-YNIFUKPGSA-P. The full InChI is InChI=1S/C18H18FN6O9P/c1-10(16(28)29)25(34-11-5-3-2-4-6-11)35(31)32-9-18(22-23-20)14(19)13(27)15(33-18)24-8-7-12(26)21-17(24)30/h2-8,10,13-15,20,27H,9H2,1H3/p+2/t10?,13-,14+,15-,18-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium?

[(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium has a molecular weight of 514.36 g/mol, XLogP of 0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-2-[[[1-carboxyethyl(phenoxy)amino]-oxophosphaniumyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]imino-iminoazanium is sourced from PubChem (CID 126713709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).