[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate

C13H19N5O5 — CID 135459821

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O5/c1-2-3-9(20)22-5-8(4-19)23-7-18-6-15-10-11(18)16-13(14)17-12(10)21/h6,8,19H,2-5,7H2,1H3,(H3,14,16,17,21)
InChIKeyAMKUTPHMQNEMEW-UHFFFAOYSA-N
MW325.33 g/mol
LogP-0.62
Rot. Bonds8

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate (PubChem CID 135459821) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate
PubChem CID135459821
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H19N5O5/c1-2-3-9(20)22-5-8(4-19)23-7-18-6-15-10-11(18)16-13(14)17-12(10)21/h6,8,19H,2-5,7H2,1H3,(H3,14,16,17,21)
InChIKeyAMKUTPHMQNEMEW-UHFFFAOYSA-N
XLogP-0.62
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate (CID 135459821) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate is CCCC(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate?
The InChIKey is AMKUTPHMQNEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O5/c1-2-3-9(20)22-5-8(4-19)23-7-18-6-15-10-11(18)16-13(14)17-12(10)21/h6,8,19H,2-5,7H2,1H3,(H3,14,16,17,21).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate has a molecular weight of 325.33 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] butanoate is sourced from PubChem (CID 135459821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).