[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate

C16H22N6O3 — CID 123561821

IUPAC[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC1CC(C=O)NC1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H22N6O3/c1-7(2)11(17)16(24)25-10-3-8(5-23)22-12(10)9-4-19-14-13(9)20-6-21-15(14)18/h4-8,10-12,19,22H,3,17H2,1-2H3,(H2,18,20,21)
InChIKeyZKGIJHJZTFUANJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.04
Rot. Bonds5

About [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate

[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate (PubChem CID 123561821) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate
PubChem CID123561821
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC1CC(C=O)NC1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C16H22N6O3/c1-7(2)11(17)16(24)25-10-3-8(5-23)22-12(10)9-4-19-14-13(9)20-6-21-15(14)18/h4-8,10-12,19,22H,3,17H2,1-2H3,(H2,18,20,21)
InChIKeyZKGIJHJZTFUANJ-UHFFFAOYSA-N
XLogP0.04
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl] 2-amino-3-methylbutanoate
CID 90008156
[(1S,2R,3R,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-hydroxy-3-(hydroxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 158456799
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methylpyrrolidin-3-ol
CID 169188122
[(2S,3R,4S,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-carboxyoxy-5-(hydroxymethyl)pyrrolidin-3-yl] hydrogen carbonate
CID 90008224
1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate
CID 123478224
(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
CID 129120952
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
CID 123213746
(2S)-2-amino-2-[(2R,3R,4S,5S)-4-[(1S)-1-amino-1-carboxy-2-methylpropyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(hydroxymethyl)pyrrolidin-3-yl]-3-methylbutanoic acid
CID 118208350
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 3-(1-acetamido-2-ethylbutyl)-2-hydroxycyclopentane-1-carboxylate
CID 123700962
[(2S,5R)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl butanoate
CID 138501084

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate (CID 123561821) is [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OC1CC(C=O)NC1c1c[nH]c2c(N)ncnc12.
What is the InChIKey of [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate?
The InChIKey is ZKGIJHJZTFUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-7(2)11(17)16(24)25-10-3-8(5-23)22-12(10)9-4-19-14-13(9)20-6-21-15(14)18/h4-8,10-12,19,22H,3,17H2,1-2H3,(H2,18,20,21).
What are the key properties of [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate?
[2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate has a molecular weight of 346.39 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 123561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).