4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid

C20H23N4O5P — CID 163254787

IUPAC4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
SMILESC#CCn1c(=O)c2[nH]c(CCc3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O
InChIInChI=1S/C20H23N4O5P/c1-2-12-24-19(25)17-18(23(20(24)26)13-6-7-14-30(27,28)29)22-16(21-17)11-10-15-8-4-3-5-9-15/h1,3-5,8-9H,6-7,10-14H2,(H,21,22)(H2,27,28,29)
InChIKeyWWQQGIJIRIKUHI-UHFFFAOYSA-N
MW430.40 g/mol
LogP1.26
Rot. Bonds9

About 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid

4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid (PubChem CID 163254787) has the molecular formula C20H23N4O5P and a molecular weight of 430.40 g/mol. Its IUPAC name is 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
PubChem CID163254787
Molecular FormulaC20H23N4O5P
Molecular Weight430.40 g/mol
Exact Mass430.14
IUPAC Name4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
SMILESC#CCn1c(=O)c2[nH]c(CCc3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O
InChIInChI=1S/C20H23N4O5P/c1-2-12-24-19(25)17-18(23(20(24)26)13-6-7-14-30(27,28)29)22-16(21-17)11-10-15-8-4-3-5-9-15/h1,3-5,8-9H,6-7,10-14H2,(H,21,22)(H2,27,28,29)
InChIKeyWWQQGIJIRIKUHI-UHFFFAOYSA-N
XLogP1.26
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid?
The IUPAC name of 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid (CID 163254787) is 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid.
What is the SMILES notation for 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid?
The canonical SMILES for 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid is C#CCn1c(=O)c2[nH]c(CCc3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O.
What is the InChIKey of 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid?
The InChIKey is WWQQGIJIRIKUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N4O5P/c1-2-12-24-19(25)17-18(23(20(24)26)13-6-7-14-30(27,28)29)22-16(21-17)11-10-15-8-4-3-5-9-15/h1,3-5,8-9H,6-7,10-14H2,(H,21,22)(H2,27,28,29).
What are the key properties of 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid?
4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid has a molecular weight of 430.40 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid is sourced from PubChem (CID 163254787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).