1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H19N2O6P — CID 172580613

IUPAC1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3OCc4ccccc4CO3)O2)c(=O)[nH]1
InChIInChI=1S/C17H19N2O6P/c20-15-7-8-19(17(21)18-15)16-6-5-14(25-16)11-24-26-22-9-12-3-1-2-4-13(12)10-23-26/h1-4,7-8,14,16H,5-6,9-11H2,(H,18,20,21)
InChIKeyRHEPXZDXUONGHB-UHFFFAOYSA-N
MW378.32 g/mol
LogP2.20
Rot. Bonds4

About 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 172580613) has the molecular formula C17H19N2O6P and a molecular weight of 378.32 g/mol. Its IUPAC name is 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID172580613
Molecular FormulaC17H19N2O6P
Molecular Weight378.32 g/mol
Exact Mass378.10
IUPAC Name1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2CCC(COP3OCc4ccccc4CO3)O2)c(=O)[nH]1
InChIInChI=1S/C17H19N2O6P/c20-15-7-8-19(17(21)18-15)16-6-5-14(25-16)11-24-26-22-9-12-3-1-2-4-13(12)10-23-26/h1-4,7-8,14,16H,5-6,9-11H2,(H,18,20,21)
InChIKeyRHEPXZDXUONGHB-UHFFFAOYSA-N
XLogP2.20
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 172580613) is 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2CCC(COP3OCc4ccccc4CO3)O2)c(=O)[nH]1.
What is the InChIKey of 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RHEPXZDXUONGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O6P/c20-15-7-8-19(17(21)18-15)16-6-5-14(25-16)11-24-26-22-9-12-3-1-2-4-13(12)10-23-26/h1-4,7-8,14,16H,5-6,9-11H2,(H,18,20,21).
What are the key properties of 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 378.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 172580613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).