N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide

C18H21N5O5 — CID 87524658

IUPACN-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCN(C=O)CCO)cc3)nc21
InChIInChI=1S/C18H21N5O5/c1-2-7-23-16-14(17(26)21-18(23)27)19-15(20-16)12-3-5-13(6-4-12)28-11-22(10-25)8-9-24/h3-6,10,24H,2,7-9,11H2,1H3,(H,19,20)(H,21,26,27)
InChIKeyJEBLYFNKHQKWRO-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.28
Rot. Bonds9

About N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide

N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide (PubChem CID 87524658) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide.

Molecular Properties

Compound NameN-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide
PubChem CID87524658
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC NameN-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCN(C=O)CCO)cc3)nc21
InChIInChI=1S/C18H21N5O5/c1-2-7-23-16-14(17(26)21-18(23)27)19-15(20-16)12-3-5-13(6-4-12)28-11-22(10-25)8-9-24/h3-6,10,24H,2,7-9,11H2,1H3,(H,19,20)(H,21,26,27)
InChIKeyJEBLYFNKHQKWRO-UHFFFAOYSA-N
XLogP0.28
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide?
The IUPAC name of N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide (CID 87524658) is N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide.
What is the SMILES notation for N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide?
The canonical SMILES for N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(OCN(C=O)CCO)cc3)nc21.
What is the InChIKey of N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide?
The InChIKey is JEBLYFNKHQKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c1-2-7-23-16-14(17(26)21-18(23)27)19-15(20-16)12-3-5-13(6-4-12)28-11-22(10-25)8-9-24/h3-6,10,24H,2,7-9,11H2,1H3,(H,19,20)(H,21,26,27).
What are the key properties of N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide?
N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide has a molecular weight of 387.40 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,6-dioxo-3-propyl-7H-purin-8-yl)phenoxy]methyl]-N-(2-hydroxyethyl)formamide is sourced from PubChem (CID 87524658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).