[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid

C8H18N2O6P2 — CID 21426435

IUPAC[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid
SMILESCCNC1(P(=O)(O)O)CCC(=O)N(CC)P1(=O)O
InChIInChI=1S/C8H18N2O6P2/c1-3-9-8(18(14,15)16)6-5-7(11)10(4-2)17(8,12)13/h9H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16)
InChIKeyYDFMZMMMKBPJEA-UHFFFAOYSA-N
MW300.19 g/mol
LogP0.26
Rot. Bonds4

About [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid

[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid (PubChem CID 21426435) has the molecular formula C8H18N2O6P2 and a molecular weight of 300.19 g/mol. Its IUPAC name is [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid
PubChem CID21426435
Molecular FormulaC8H18N2O6P2
Molecular Weight300.19 g/mol
Exact Mass300.06
IUPAC Name[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid
SMILESCCNC1(P(=O)(O)O)CCC(=O)N(CC)P1(=O)O
InChIInChI=1S/C8H18N2O6P2/c1-3-9-8(18(14,15)16)6-5-7(11)10(4-2)17(8,12)13/h9H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16)
InChIKeyYDFMZMMMKBPJEA-UHFFFAOYSA-N
XLogP0.26
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid?
The IUPAC name of [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid (CID 21426435) is [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid.
What is the SMILES notation for [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid?
The canonical SMILES for [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid is CCNC1(P(=O)(O)O)CCC(=O)N(CC)P1(=O)O.
What is the InChIKey of [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid?
The InChIKey is YDFMZMMMKBPJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O6P2/c1-3-9-8(18(14,15)16)6-5-7(11)10(4-2)17(8,12)13/h9H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16).
What are the key properties of [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid?
[1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid has a molecular weight of 300.19 g/mol, XLogP of 0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(ethylamino)-2-hydroxy-2,6-dioxo-1,2λ5-azaphosphinan-3-yl]phosphonic acid is sourced from PubChem (CID 21426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).