3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate

C15H15N5O4 — CID 135435095

IUPAC3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate
SMILESNc1nc2c(ncn2OCCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-9-20(12)24-8-4-7-23-14(22)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,16,18,19,21)
InChIKeyLLPXGUZTXARLAT-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.38
Rot. Bonds6

About 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate

3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate (PubChem CID 135435095) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate.

Molecular Properties

Compound Name3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate
PubChem CID135435095
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate
SMILESNc1nc2c(ncn2OCCCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-9-20(12)24-8-4-7-23-14(22)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,16,18,19,21)
InChIKeyLLPXGUZTXARLAT-UHFFFAOYSA-N
XLogP0.38
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 23669229
Diisobutylaminobenzoyloxypropyl Theophylline
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AC1Nanky
CID 135506856
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-(morpholin-4-ylmethyl)benzoate
CID 136127061
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[1-(hydroxymethyl)-2-(phenylmethoxy)ethoxy]methyl]-
CID 135465634
2-[2-(Benzyloxycarbonylamino)-6-hydroxy-purin-9-yl]acetic acid
CID 135440633
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-[(dimethylamino)methyl]benzoate
CID 136026077
N2-Acetyl Acyclovir Benzoate
CID 137219803
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 4-fluorosulfonylbenzoate
CID 135485549
Tert-butyl 2-[2-(benzyloxycarbonylamino)-6-hydroxy-purin-9-yl]acetate
CID 135964605
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 3-[(dipropylamino)methyl]benzoate
CID 136025873
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 3-(morpholin-4-ylmethyl)benzoate
CID 136025874

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate?
The IUPAC name of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate (CID 135435095) is 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate.
What is the SMILES notation for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate?
The canonical SMILES for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate is Nc1nc2c(ncn2OCCCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate?
The InChIKey is LLPXGUZTXARLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c16-15-18-12-11(13(21)19-15)17-9-20(12)24-8-4-7-23-14(22)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,16,18,19,21).
What are the key properties of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate?
3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate has a molecular weight of 329.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl benzoate is sourced from PubChem (CID 135435095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).