[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate

C17H17N5O5 — CID 154759303

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H17N5O5/c1-9(16(23)22-15-13-14(19-7-18-13)20-8-21-15)27-17(24)12-10(25-2)5-4-6-11(12)26-3/h4-9H,1-3H3,(H2,18,19,20,21,22,23)
InChIKeyIVKNCZMNQLESKZ-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.55
Rot. Bonds6

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 154759303) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
PubChem CID154759303
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C17H17N5O5/c1-9(16(23)22-15-13-14(19-7-18-13)20-8-21-15)27-17(24)12-10(25-2)5-4-6-11(12)26-3/h4-9H,1-3H3,(H2,18,19,20,21,22,23)
InChIKeyIVKNCZMNQLESKZ-UHFFFAOYSA-N
XLogP1.55
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-methyl-6-nitrobenzoate
CID 30091144
[(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 41088748
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 1H-indole-3-carboxylate
CID 51645419
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-aminopyrazine-2-carboxylate
CID 22108606
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 24573239
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
[(2R)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 30090805
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55490829
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24584976
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46629660

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate (CID 154759303) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1ncnc2nc[nH]c12.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is IVKNCZMNQLESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-9(16(23)22-15-13-14(19-7-18-13)20-8-21-15)27-17(24)12-10(25-2)5-4-6-11(12)26-3/h4-9H,1-3H3,(H2,18,19,20,21,22,23).
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate has a molecular weight of 371.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 154759303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).