4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid

C20H25N4O5P — CID 174160011

IUPAC4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid
SMILESCCn1c(=O)c2[nH]c(C3CC3c3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O
InChIInChI=1S/C20H25N4O5P/c1-2-23-19(25)16-18(24(20(23)26)10-6-7-11-30(27,28)29)22-17(21-16)15-12-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,21,22)(H2,27,28,29)
InChIKeyVKWDZDBJZLEGGC-UHFFFAOYSA-N
MW432.42 g/mol
LogP2.14
Rot. Bonds8

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

4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid (PubChem CID 174160011) has the molecular formula C20H25N4O5P and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid.

Molecular Properties

Compound Name4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid
PubChem CID174160011
Molecular FormulaC20H25N4O5P
Molecular Weight432.42 g/mol
Exact Mass432.16
IUPAC Name4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid
SMILESCCn1c(=O)c2[nH]c(C3CC3c3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O
InChIInChI=1S/C20H25N4O5P/c1-2-23-19(25)16-18(24(20(23)26)10-6-7-11-30(27,28)29)22-17(21-16)15-12-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,21,22)(H2,27,28,29)
InChIKeyVKWDZDBJZLEGGC-UHFFFAOYSA-N
XLogP2.14
TPSA130.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 52.14
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'}

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Related Compounds

8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
4-[2,6-dioxo-8-(2-phenylethyl)-1-prop-2-ynyl-7H-purin-3-yl]butylphosphonic acid
CID 163254787
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid?
The IUPAC name of 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid (CID 174160011) is 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid.
What is the SMILES notation for 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid?
The canonical SMILES for 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid is CCn1c(=O)c2[nH]c(C3CC3c3ccccc3)nc2n(CCCCP(=O)(O)O)c1=O.
What is the InChIKey of 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid?
The InChIKey is VKWDZDBJZLEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O5P/c1-2-23-19(25)16-18(24(20(23)26)10-6-7-11-30(27,28)29)22-17(21-16)15-12-14(15)13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,6-7,10-12H2,1H3,(H,21,22)(H2,27,28,29).
What are the key properties of 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid?
4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid has a molecular weight of 432.42 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-2,6-dioxo-8-(2-phenylcyclopropyl)-7H-purin-3-yl]butylphosphonic acid is sourced from PubChem (CID 174160011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).