2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide

C21H27N5O5 — CID 15704365

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H27N5O5/c1-3-10-25-19-17(20(29)26(11-4-2)21(25)30)23-18(24-19)14-5-7-15(8-6-14)31-13-16(28)22-9-12-27/h5-8,27H,3-4,9-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyQIJQNPHVKVFQJO-UHFFFAOYSA-N
MW429.48 g/mol
LogP0.86
Rot. Bonds10

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 15704365) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
PubChem CID15704365
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C21H27N5O5/c1-3-10-25-19-17(20(29)26(11-4-2)21(25)30)23-18(24-19)14-5-7-15(8-6-14)31-13-16(28)22-9-12-27/h5-8,27H,3-4,9-13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyQIJQNPHVKVFQJO-UHFFFAOYSA-N
XLogP0.86
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide (CID 15704365) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide?
The InChIKey is QIJQNPHVKVFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-3-10-25-19-17(20(29)26(11-4-2)21(25)30)23-18(24-19)14-5-7-15(8-6-14)31-13-16(28)22-9-12-27/h5-8,27H,3-4,9-13H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 429.48 g/mol, XLogP of 0.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 15704365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).