[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate

C22H23N5O3 — CID 159390723

IUPAC[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
SMILES[C-]#[N+]c1cn(C2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12
InChIInChI=1S/C22H23N5O3/c1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27/h6-12,16,18,21H,5H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21?/m1/s1
InChIKeyRAHIXXAKXLGJBB-PJJGLARJSA-N
MW405.46 g/mol
LogP4.04
Rot. Bonds4

About [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate

[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate (PubChem CID 159390723) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
PubChem CID159390723
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
SMILES[C-]#[N+]c1cn(C2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12
InChIInChI=1S/C22H23N5O3/c1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27/h6-12,16,18,21H,5H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21?/m1/s1
InChIKeyRAHIXXAKXLGJBB-PJJGLARJSA-N
XLogP4.04
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-6-bromo-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 159050719
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3S,5R)-5-(4-amino-5-methoxy-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 118149123
[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-(4-azido-3-methylpyrrolo[2,3-b]pyridin-1-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate
CID 158006301
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118476684
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate
CID 157339339
3-[(3aR,4R,6R,6aR)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propyl-(3-hexadecoxypropoxy)phosphinic acid;7-[(3aR,4R,6R,6aR)-6-(diethoxyphosphorylmethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;7-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,3R,4R,5R)-2-(4-amino-6-bromo-5-isocyano-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-phenylpyrrolo[2,3-d]pyrimidine-5-carbothioamide;4-amino-7-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;[(2R,4R,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloro-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 161366200
[(2R,3S,5R)-5-(6-amino-2-chloropurin-7-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 58049086
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107501

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate (CID 159390723) is [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate is [C-]#[N+]c1cn(C2O[C@H](CC)[C@@H](C)[C@H]2OC(=O)c2ccccc2)c2nc(C)nc(N)c12.
What is the InChIKey of [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
The InChIKey is RAHIXXAKXLGJBB-PJJGLARJSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-5-16-12(2)18(30-22(28)14-9-7-6-8-10-14)21(29-16)27-11-15(24-4)17-19(23)25-13(3)26-20(17)27/h6-12,16,18,21H,5H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21?/m1/s1.
What are the key properties of [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate?
[(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate has a molecular weight of 405.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-(4-amino-5-isocyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 159390723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).