[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane

C18H44N2O21P5-5 — CID 161451790

IUPAC[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane
SMILESC.C.CNCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CNC)COP(=O)([O-])O
InChIInChI=1S/C16H41N2O21P5.2CH4/c1-17-9-15(11-19)12-38-43(27,28)35-7-5-33-41(23,24)31-3-4-32-42(25,26)34-6-8-36-44(29,30)39-14-16(10-18-2)13-37-40(20,21)22;;/h15-19H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,21,22);2*1H4/p-5
InChIKeyWAPVHPGYWIEBKE-UHFFFAOYSA-I
MW779.41 g/mol
LogP-2.59
Rot. Bonds29

About [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane

[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane (PubChem CID 161451790) has the molecular formula C18H44N2O21P5-5 and a molecular weight of 779.41 g/mol. Its IUPAC name is [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane.

Molecular Properties

Compound Name[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane
PubChem CID161451790
Molecular FormulaC18H44N2O21P5-5
Molecular Weight779.41 g/mol
Exact Mass779.12
IUPAC Name[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane
SMILESC.C.CNCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CNC)COP(=O)([O-])O
InChIInChI=1S/C16H41N2O21P5.2CH4/c1-17-9-15(11-19)12-38-43(27,28)35-7-5-33-41(23,24)31-3-4-32-42(25,26)34-6-8-36-44(29,30)39-14-16(10-18-2)13-37-40(20,21)22;;/h15-19H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,21,22);2*1H4/p-5
InChIKeyWAPVHPGYWIEBKE-UHFFFAOYSA-I
XLogP-2.59
TPSA348.24 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.41
LogP ≤ 5-2.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane?
The IUPAC name of [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane (CID 161451790) is [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane.
What is the SMILES notation for [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane?
The canonical SMILES for [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane is C.C.CNCC(CO)COP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCCOP(=O)([O-])OCC(CNC)COP(=O)([O-])O.
What is the InChIKey of [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane?
The InChIKey is WAPVHPGYWIEBKE-UHFFFAOYSA-I. The full InChI is InChI=1S/C16H41N2O21P5.2CH4/c1-17-9-15(11-19)12-38-43(27,28)35-7-5-33-41(23,24)31-3-4-32-42(25,26)34-6-8-36-44(29,30)39-14-16(10-18-2)13-37-40(20,21)22;;/h15-19H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H2,20,21,22);2*1H4/p-5.
What are the key properties of [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane?
[2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane has a molecular weight of 779.41 g/mol, XLogP of -2.59, 29 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[2-[2-[[2-(hydroxymethyl)-3-(methylamino)propoxy]-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]-3-(methylamino)propyl] hydrogen phosphate;methane is sourced from PubChem (CID 161451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).