2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate

C20H25N5O5 — CID 11604054

IUPAC2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCO)c3)c2n1
InChIInChI=1S/C20H25N5O5/c1-2-3-8-30-19-23-17(21)16-18(24-19)25(20(28)22-16)12-14-6-4-5-13(10-14)11-15(27)29-9-7-26/h4-6,10,26H,2-3,7-9,11-12H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeySBGGMPAXPRBBHA-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.01
Rot. Bonds10

About 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate

2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (PubChem CID 11604054) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
PubChem CID11604054
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCO)c3)c2n1
InChIInChI=1S/C20H25N5O5/c1-2-3-8-30-19-23-17(21)16-18(24-19)25(20(28)22-16)12-14-6-4-5-13(10-14)11-15(27)29-9-7-26/h4-6,10,26H,2-3,7-9,11-12H2,1H3,(H,22,28)(H2,21,23,24)
InChIKeySBGGMPAXPRBBHA-UHFFFAOYSA-N
XLogP1.01
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (CID 11604054) is 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCO)c3)c2n1.
What is the InChIKey of 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The InChIKey is SBGGMPAXPRBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-2-3-8-30-19-23-17(21)16-18(24-19)25(20(28)22-16)12-14-6-4-5-13(10-14)11-15(27)29-9-7-26/h4-6,10,26H,2-3,7-9,11-12H2,1H3,(H,22,28)(H2,21,23,24).
What are the key properties of 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate has a molecular weight of 415.45 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is sourced from PubChem (CID 11604054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).