[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C24H41N2O9P — CID 146268253

IUPAC[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC2(CCCCCCCCCCCC/C=C/C2=O)CCN1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C24H41N2O9P/c27-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(19)15-16-26(23(30)25-24)22-21(29)20(28)18(35-22)17-34-36(31,32)33/h11,13,18,20-22,28-29H,1-10,12,14-17H2,(H,25,30)(H2,31,32,33)/b13-11+
InChIKeyDAMLOJYAOYFZKS-ACCUITESSA-N
MW532.57 g/mol
LogP2.52
Rot. Bonds4

About [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 146268253) has the molecular formula C24H41N2O9P and a molecular weight of 532.57 g/mol. Its IUPAC name is [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID146268253
Molecular FormulaC24H41N2O9P
Molecular Weight532.57 g/mol
Exact Mass532.25
IUPAC Name[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=C1NC2(CCCCCCCCCCCC/C=C/C2=O)CCN1C1OC(COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C24H41N2O9P/c27-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(19)15-16-26(23(30)25-24)22-21(29)20(28)18(35-22)17-34-36(31,32)33/h11,13,18,20-22,28-29H,1-10,12,14-17H2,(H,25,30)(H2,31,32,33)/b13-11+
InChIKeyDAMLOJYAOYFZKS-ACCUITESSA-N
XLogP2.52
TPSA165.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 146268253) is [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=C1NC2(CCCCCCCCCCCC/C=C/C2=O)CCN1C1OC(COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DAMLOJYAOYFZKS-ACCUITESSA-N. The full InChI is InChI=1S/C24H41N2O9P/c27-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(19)15-16-26(23(30)25-24)22-21(29)20(28)18(35-22)17-34-36(31,32)33/h11,13,18,20-22,28-29H,1-10,12,14-17H2,(H,25,30)(H2,31,32,33)/b13-11+.
What are the key properties of [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 532.57 g/mol, XLogP of 2.52, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(8E)-2,7-dioxo-1,3-diazaspiro[5.15]henicos-8-en-3-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 146268253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).