8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid

C14H22N3O5P — CID 51003442

IUPAC8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid
SMILESO=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12
InChIInChI=1S/C14H22N3O5P/c18-13-11-9-15-10-12(11)17(14(19)16-13)7-5-3-1-2-4-6-8-23(20,21)22/h9-10,15H,1-8H2,(H,16,18,19)(H2,20,21,22)
InChIKeyJLLCVMXCBQCMGV-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.54
Rot. Bonds9

About 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid

8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid (PubChem CID 51003442) has the molecular formula C14H22N3O5P and a molecular weight of 343.32 g/mol. Its IUPAC name is 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid.

Molecular Properties

Compound Name8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid
PubChem CID51003442
Molecular FormulaC14H22N3O5P
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid
SMILESO=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12
InChIInChI=1S/C14H22N3O5P/c18-13-11-9-15-10-12(11)17(14(19)16-13)7-5-3-1-2-4-6-8-23(20,21)22/h9-10,15H,1-8H2,(H,16,18,19)(H2,20,21,22)
InChIKeyJLLCVMXCBQCMGV-UHFFFAOYSA-N
XLogP1.54
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloropentyl)quinazoline-2,4-dione
CID 22449700
4-(3,6-diiodocarbazol-9-yl)butylphosphonic acid
CID 175561816
1-propan-2-yl-6H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 141001554
3-(2,4-dioxoquinazolin-1-yl)propanehydrazide
CID 818053
6-bromo-1-pentylquinazoline-2,4-dione
CID 141462501
ethyl 4-(2,4-dioxoquinazolin-1-yl)butanoate
CID 19087677
5-(2,4-dioxopyrimidin-1-yl)pentyl-[5-(2,4-dioxopyrimidin-1-yl)pentyl-hydroxyphosphoryl]oxyphosphinic acid
CID 91326769
CID 70523740
CID 70523740
4-dodecylbenzo[f]quinazoline-1,3-dione
CID 59194270
4-[3-(2,4-dioxoquinazolin-1-yl)propanoylamino]-N,N-diethylbutanamide
CID 60513440
4-(2-amino-6-oxo-1H-purin-9-yl)butylphosphonic acid
CID 135972449
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid?
The IUPAC name of 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid (CID 51003442) is 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid.
What is the SMILES notation for 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid?
The canonical SMILES for 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid is O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12.
What is the InChIKey of 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid?
The InChIKey is JLLCVMXCBQCMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O5P/c18-13-11-9-15-10-12(11)17(14(19)16-13)7-5-3-1-2-4-6-8-23(20,21)22/h9-10,15H,1-8H2,(H,16,18,19)(H2,20,21,22).
What are the key properties of 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid?
8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid has a molecular weight of 343.32 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dioxo-6H-pyrrolo[3,4-d]pyrimidin-1-yl)octylphosphonic acid is sourced from PubChem (CID 51003442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).