[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate

C17H17N5O4 — CID 150182622

IUPAC[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate
SMILESCc1nc(C(=O)NCOC(=O)c2ccccc2)c2ncn(CCO)c2n1
InChIInChI=1S/C17H17N5O4/c1-11-20-14(13-15(21-11)22(7-8-23)9-18-13)16(24)19-10-26-17(25)12-5-3-2-4-6-12/h2-6,9,23H,7-8,10H2,1H3,(H,19,24)
InChIKeyFLTDUZLXKNAENP-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.67
Rot. Bonds6

About [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate

[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate (PubChem CID 150182622) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate.

Molecular Properties

Compound Name[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate
PubChem CID150182622
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate
SMILESCc1nc(C(=O)NCOC(=O)c2ccccc2)c2ncn(CCO)c2n1
InChIInChI=1S/C17H17N5O4/c1-11-20-14(13-15(21-11)22(7-8-23)9-18-13)16(24)19-10-26-17(25)12-5-3-2-4-6-12/h2-6,9,23H,7-8,10H2,1H3,(H,19,24)
InChIKeyFLTDUZLXKNAENP-UHFFFAOYSA-N
XLogP0.67
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249
(9-benzyl-2-methoxypurin-6-yl)-phenylmethanone
CID 166453691
1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-4-carboxamide;2-(methylamino)acetic acid;hydrochloride
CID 25004082
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551
N-[9-(3-hydroxypropyl)-2-methylpurin-6-yl]formamide
CID 174765659
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
[2-(acetyloxymethyl)-4-(6-chloro-2-methylpurin-9-yl)butyl] acetate
CID 59017604
4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
2-[(2,6-diazidopurin-9-yl)methoxy]ethyl benzoate
CID 12926783
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
(4-methylphenoxy)methyl benzoate
CID 10444404
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692

Frequently Asked Questions

What is the IUPAC name of [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate?
The IUPAC name of [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate (CID 150182622) is [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate.
What is the SMILES notation for [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate?
The canonical SMILES for [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate is Cc1nc(C(=O)NCOC(=O)c2ccccc2)c2ncn(CCO)c2n1.
What is the InChIKey of [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate?
The InChIKey is FLTDUZLXKNAENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-11-20-14(13-15(21-11)22(7-8-23)9-18-13)16(24)19-10-26-17(25)12-5-3-2-4-6-12/h2-6,9,23H,7-8,10H2,1H3,(H,19,24).
What are the key properties of [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate?
[[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate has a molecular weight of 355.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-(2-hydroxyethyl)-2-methylpurine-6-carbonyl]amino]methyl benzoate is sourced from PubChem (CID 150182622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).