[2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane

C11H29FN2O12P3-3 — CID 158164362

About [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane

[2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane (PubChem CID 158164362) has the molecular formula C11H29FN2O12P3-3 and a molecular weight of 493.28 g/mol. Its IUPAC name is [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane.

Molecular Properties

• Compound Name: [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
• PubChem CID: 158164362
• Molecular Formula: C11H29FN2O12P3-3
• Molecular Weight: 493.28 g/mol
• Exact Mass: 493.09
• IUPAC Name: [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane
• SMILES: C.C.CNCC(COP(=O)([O-])O)COP(=O)([O-])OCC(CNF)COP(=O)([O-])O
• InChI: InChI=1S/C9H24FN2O12P3.2CH4/c1-11-2-8(4-21-25(13,14)15)6-23-27(19,20)24-7-9(3-12-10)5-22-26(16,17)18;;/h8-9,11-12H,2-7H2,1H3,(H,19,20)(H2,13,14,15)(H2,16,17,18);2*1H4/p-3
• InChIKey: FWQVXVMRUBUIJT-UHFFFAOYSA-K
• XLogP: -1.36
• TPSA: 221.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.28
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane?

The IUPAC name of [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane (CID 158164362) is [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane.

What is the SMILES notation for [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane?

The canonical SMILES for [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane is C.C.CNCC(COP(=O)([O-])O)COP(=O)([O-])OCC(CNF)COP(=O)([O-])O.

What is the InChIKey of [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane?

The InChIKey is FWQVXVMRUBUIJT-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H24FN2O12P3.2CH4/c1-11-2-8(4-21-25(13,14)15)6-23-27(19,20)24-7-9(3-12-10)5-22-26(16,17)18;;/h8-9,11-12H,2-7H2,1H3,(H,19,20)(H2,13,14,15)(H2,16,17,18);2*1H4/p-3.

What are the key properties of [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane?

[2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane has a molecular weight of 493.28 g/mol, XLogP of -1.36, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(fluoroamino)methyl]-3-[[2-[[hydroxy(oxido)phosphoryl]oxymethyl]-3-(methylamino)propoxy]-oxidophosphoryl]oxypropyl] hydrogen phosphate;methane is sourced from PubChem (CID 158164362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).