1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate

C18H27N5O4 — CID 123478224

IUPAC1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(OCC1CC(O)C(c2c[nH]c3c(N)ncnc23)N1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H27N5O4/c1-9(27-17(25)18(2,3)4)26-7-10-5-12(24)13(23-10)11-6-20-15-14(11)21-8-22-16(15)19/h6,8-10,12-13,20,23-24H,5,7H2,1-4H3,(H2,19,21,22)
InChIKeyAFUUQGMUGAMRME-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.26
Rot. Bonds5

About 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate

1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate (PubChem CID 123478224) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate
PubChem CID123478224
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate
SMILESCC(OCC1CC(O)C(c2c[nH]c3c(N)ncnc23)N1)OC(=O)C(C)(C)C
InChIInChI=1S/C18H27N5O4/c1-9(27-17(25)18(2,3)4)26-7-10-5-12(24)13(23-10)11-6-20-15-14(11)21-8-22-16(15)19/h6,8-10,12-13,20,23-24H,5,7H2,1-4H3,(H2,19,21,22)
InChIKeyAFUUQGMUGAMRME-UHFFFAOYSA-N
XLogP1.26
TPSA135.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.26
H-Bond Donors ≤ 54
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

2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methylpyrrolidin-3-ol
CID 169188122
[(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
[(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
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-ethylpyrrolidine-3,4-diol
CID 21044337
(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-formylpyrrolidin-3-yl] 2-amino-3-methylbutanoate
CID 123561821
[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl 4-methyl-2-(methylamino)pentanoate
CID 123213746
2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-propylpyrrolidine-3,4-diol
CID 10171596
[(2R,3R,4S,5S)-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl hypoiodite
CID 129146423
(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
(2S,3R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 58682811
[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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate (CID 123478224) is 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate is CC(OCC1CC(O)C(c2c[nH]c3c(N)ncnc23)N1)OC(=O)C(C)(C)C.
What is the InChIKey of 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is AFUUQGMUGAMRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-9(27-17(25)18(2,3)4)26-7-10-5-12(24)13(23-10)11-6-20-15-14(11)21-8-22-16(15)19/h6,8-10,12-13,20,23-24H,5,7H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate?
1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 377.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-hydroxypyrrolidin-2-yl]methoxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123478224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).