3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate

C23H28ClN5O4 — CID 59405495

IUPAC3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
SMILESCCCCCn1c(=O)n(CCCOC(=O)NC2(c3ccccc3)CC2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H28ClN5O4/c1-2-3-7-13-28-18-17(25-20(24)26-18)19(30)29(22(28)32)14-8-15-33-21(31)27-23(11-12-23)16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyGDNLJOVNFANMHX-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.54
Rot. Bonds10

About 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate

3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate (PubChem CID 59405495) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate.

Molecular Properties

Compound Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
PubChem CID59405495
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate
SMILESCCCCCn1c(=O)n(CCCOC(=O)NC2(c3ccccc3)CC2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H28ClN5O4/c1-2-3-7-13-28-18-17(25-20(24)26-18)19(30)29(22(28)32)14-8-15-33-21(31)27-23(11-12-23)16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,25,26)(H,27,31)
InChIKeyGDNLJOVNFANMHX-UHFFFAOYSA-N
XLogP3.54
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate?
The IUPAC name of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate (CID 59405495) is 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate.
What is the SMILES notation for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate?
The canonical SMILES for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate is CCCCCn1c(=O)n(CCCOC(=O)NC2(c3ccccc3)CC2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate?
The InChIKey is GDNLJOVNFANMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-2-3-7-13-28-18-17(25-20(24)26-18)19(30)29(22(28)32)14-8-15-33-21(31)27-23(11-12-23)16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,25,26)(H,27,31).
What are the key properties of 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate?
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate has a molecular weight of 473.96 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-(1-phenylcyclopropyl)carbamate is sourced from PubChem (CID 59405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).