1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

C18H19N2O7P — CID 156804218

IUPAC1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCc1cccc2c1OP(OCC1CCC(n3cc(C=O)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H19N2O7P/c1-11-3-2-4-12-9-24-28(27-16(11)12)25-10-14-5-6-15(26-14)20-7-13(8-21)17(22)19-18(20)23/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,19,22,23)
InChIKeyYMBJBZNDQVDNQH-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.19
Rot. Bonds5

About 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde

1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 156804218) has the molecular formula C18H19N2O7P and a molecular weight of 406.33 g/mol. Its IUPAC name is 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID156804218
Molecular FormulaC18H19N2O7P
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCc1cccc2c1OP(OCC1CCC(n3cc(C=O)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H19N2O7P/c1-11-3-2-4-12-9-24-28(27-16(11)12)25-10-14-5-6-15(26-14)20-7-13(8-21)17(22)19-18(20)23/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,19,22,23)
InChIKeyYMBJBZNDQVDNQH-UHFFFAOYSA-N
XLogP2.19
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
CID 156803951
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
1-[5-[(6-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171528756
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
CID 171529014
CID 171529014
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde (CID 156804218) is 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is Cc1cccc2c1OP(OCC1CCC(n3cc(C=O)c(=O)[nH]c3=O)O1)OC2.
What is the InChIKey of 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is YMBJBZNDQVDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O7P/c1-11-3-2-4-12-9-24-28(27-16(11)12)25-10-14-5-6-15(26-14)20-7-13(8-21)17(22)19-18(20)23/h2-4,7-8,14-15H,5-6,9-10H2,1H3,(H,19,22,23).
What are the key properties of 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde?
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 406.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 156804218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).