4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid

C8H16NO15P5 — CID 141217196

IUPAC4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CC(C(C2(P(=O)(O)O)P3(=O)OP2(=O)O3)(P(=O)(O)O)P(=O)(O)O)CCN1
InChIInChI=1S/C8H16NO15P5/c10-6(11)5-3-4(1-2-9-5)7(25(12,13)14,26(15,16)17)8(27(18,19)20)28(21)23-29(8,22)24-28/h4-5,9H,1-3H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyXTPNWKNNSCQAEU-UHFFFAOYSA-N
MW521.08 g/mol
LogP-0.23
Rot. Bonds6

About 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid

4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid (PubChem CID 141217196) has the molecular formula C8H16NO15P5 and a molecular weight of 521.08 g/mol. Its IUPAC name is 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid
PubChem CID141217196
Molecular FormulaC8H16NO15P5
Molecular Weight521.08 g/mol
Exact Mass520.92
IUPAC Name4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CC(C(C2(P(=O)(O)O)P3(=O)OP2(=O)O3)(P(=O)(O)O)P(=O)(O)O)CCN1
InChIInChI=1S/C8H16NO15P5/c10-6(11)5-3-4(1-2-9-5)7(25(12,13)14,26(15,16)17)8(27(18,19)20)28(21)23-29(8,22)24-28/h4-5,9H,1-3H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyXTPNWKNNSCQAEU-UHFFFAOYSA-N
XLogP-0.23
TPSA274.52 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 5-0.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid (CID 141217196) is 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid is O=C(O)C1CC(C(C2(P(=O)(O)O)P3(=O)OP2(=O)O3)(P(=O)(O)O)P(=O)(O)O)CCN1.
What is the InChIKey of 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid?
The InChIKey is XTPNWKNNSCQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO15P5/c10-6(11)5-3-4(1-2-9-5)7(25(12,13)14,26(15,16)17)8(27(18,19)20)28(21)23-29(8,22)24-28/h4-5,9H,1-3H2,(H,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid?
4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid has a molecular weight of 521.08 g/mol, XLogP of -0.23, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxo-5-phosphono-2,4-dioxa-1λ5,3λ5-diphosphabicyclo[1.1.1]pentan-5-yl)-diphosphonomethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 141217196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).