[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid

C20H32N2O12P4 — CID 87650730

IUPAC[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(c1ccnc(-c2cc(C(P(=O)(O)O)P(=O)(O)O)ccn2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C20H32N2O12P4/c1-5-31-37(29,32-6-2)20(38(30,33-7-3)34-8-4)16-10-12-22-18(14-16)17-13-15(9-11-21-17)19(35(23,24)25)36(26,27)28/h9-14,19-20H,5-8H2,1-4H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyUZWCYJZJQDUJBV-UHFFFAOYSA-N
MW616.37 g/mol
LogP5.03
Rot. Bonds15

About [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid

[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid (PubChem CID 87650730) has the molecular formula C20H32N2O12P4 and a molecular weight of 616.37 g/mol. Its IUPAC name is [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid
PubChem CID87650730
Molecular FormulaC20H32N2O12P4
Molecular Weight616.37 g/mol
Exact Mass616.09
IUPAC Name[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(c1ccnc(-c2cc(C(P(=O)(O)O)P(=O)(O)O)ccn2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C20H32N2O12P4/c1-5-31-37(29,32-6-2)20(38(30,33-7-3)34-8-4)16-10-12-22-18(14-16)17-13-15(9-11-21-17)19(35(23,24)25)36(26,27)28/h9-14,19-20H,5-8H2,1-4H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyUZWCYJZJQDUJBV-UHFFFAOYSA-N
XLogP5.03
TPSA211.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.37
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid (CID 87650730) is [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid is CCOP(=O)(OCC)C(c1ccnc(-c2cc(C(P(=O)(O)O)P(=O)(O)O)ccn2)c1)P(=O)(OCC)OCC.
What is the InChIKey of [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid?
The InChIKey is UZWCYJZJQDUJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O12P4/c1-5-31-37(29,32-6-2)20(38(30,33-7-3)34-8-4)16-10-12-22-18(14-16)17-13-15(9-11-21-17)19(35(23,24)25)36(26,27)28/h9-14,19-20H,5-8H2,1-4H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid?
[[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid has a molecular weight of 616.37 g/mol, XLogP of 5.03, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[bis(diethoxyphosphoryl)methyl]-2-pyridinyl]-4-pyridinyl]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 87650730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).